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Chemical ID: 3935278

c1ccc(cc1)C(C(=O)NCC2CCCO2)N(Cc3ccc(cc3)F)C(=O)CNC(=O)c4cccs4

Chemical ID:

3935278

Name [?]:

N-[[(4-fluorophenyl)methyl-[phenyl-(tetrahydrofuran-2-ylmethylcarbamoyl)methyl]-carbamoyl]methyl]thiophene-2-carboxamide

SMILES [?]:

c1ccc(cc1)C(C(=O)NCC2CCCO2)N(Cc3ccc(cc3)F)C(=O)CNC(=O)c4cccs4

InChi [?]:

InChI=1/C27H28FN3O4S/c28-21-12-10-19(11-13-21)18-31(24(32)17-30-26(33)23-9-5-15-36-23)25(20-6-2-1-3-7-20)27(34)29-16-22-8-4-14-35-22/h1-3,5-7,9-13,15,22,25H,4,8,14,16-18H2,(H,29,34)(H,30,33)

InChi Info:

AuxInfo=1/1/N:1,2,6,14,34,3,5,13,33,20,24,21,23,15,35,11,28,18,19,4,22,12,32,26,7,30,8,25,10,29,17,27,31,9,16,36/E:(2,3)(6,7)(10,11)(12,13)/rA:36cCCCCCCCCONCCCCCONCCCCCCCFCOCNCOCCCCS/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;s12;s13;s14;s12s15;s7;s17;s18;s19;d20;s21;d22;d19s23;s22;s17;d26;s26;s28;s29;d30;s30;d32;s33;d34;s32s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈FN₃O₄S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	2

ZAP Information [?]

Total:	12.0189
Area:	713.849
Solvation:	-5.82737
Coulombic:	-75.392

Bond Count [?]

All:	39
Single:	28
Double:	11
Rotors:	13
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	509.593
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	2.74
LogP (Chemaxon):	2.57

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