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Chemical ID: 5892439

COc1ccccc1N2CCN(CC2)c3ccc(cc3C(=O)N4CCCC4)NC(=O)c5cccc(c5)F

Chemical ID:

5892439

Name [?]:

3-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylcarbonyl-phenyl]-benzamide

SMILES [?]:

COc1ccccc1N2CCN(CC2)c3ccc(cc3C(=O)N4CCCC4)NC(=O)c5cccc(c5)F

InChi [?]:

InChI=1/C29H31FN4O3/c1-37-27-10-3-2-9-26(27)33-17-15-32(16-18-33)25-12-11-23(20-24(25)29(36)34-13-4-5-14-34)31-28(35)21-7-6-8-22(30)19-21/h2-3,6-12,19-20H,4-5,13-18H2,1H3,(H,31,35)

InChi Info:

AuxInfo=1/1/N:1,6,5,25,26,33,32,34,7,4,17,16,24,27,11,13,10,14,36,19,31,35,18,20,15,8,3,29,21,37,28,12,9,23,30,22,2/E:(4,5)(13,14)(15,16)(17,18)/rA:37nCOCCCCCCNCCNCCCCCCCCCONCCCCNCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s9s13;s12;s15;d16;s17;d18;d15s19;s20;d21;s21;s23;s24;s25;s23s26;s18;s28;d29;s29;s31;d32;s33;d34;d31s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₁FN₄O₃
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3286
Area:	741.684
Solvation:	-7.21346
Coulombic:	-61.562

Bond Count [?]

All:	41
Single:	30
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	502.58
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.14
LogP (Chemaxon):	4.68

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value