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Chemical ID: 3893701

c1ccc2c(c1)c(c[nH]2)CC(=O)N(Cc3ccc(cc3)F)C(c4ccncc4)C(=O)NC5CCCCC5

Chemical ID:

3893701

Name [?]:

N-[cyclohexylcarbamoyl-(4-pyridyl)methyl]-N-[(4-fluorophenyl)methyl]-2-(1H-indol-3-yl)acetamide

SMILES [?]:

c1ccc2c(c1)c(c[nH]2)CC(=O)N(Cc3ccc(cc3)F)C(c4ccncc4)C(=O)NC5CCCCC5

InChi [?]:

InChI=1/C30H31FN4O2/c31-24-12-10-21(11-13-24)20-35(28(36)18-23-19-33-27-9-5-4-8-26(23)27)29(22-14-16-32-17-15-22)30(37)34-25-6-2-1-3-7-25/h4-5,8-17,19,25,29,33H,1-3,6-7,18,20H2,(H,34,37)

InChi Info:

AuxInfo=1/1/N:35,34,36,1,2,33,37,6,3,16,20,17,19,24,28,25,27,10,8,14,15,23,7,18,32,5,4,11,22,29,21,26,9,31,13,12,30/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:37cCCCCCCCCNCCONCCCCCCCFCCCCNCCCONCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s7;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;s13;s22;s23;d24;s25;d26;d23s27;s22;d29;s29;s31;s32;s33;s34;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₁FN₄O₂
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	13.0075
Area:	726.385
Solvation:	-5.15213
Coulombic:	-58.9516

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	498.591
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.65
LogP (Chemaxon):	4.79

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value