Chemical ID: 6024958

Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CC3CCCO3)C(=O)c4cccc(c4)F
Chemical ID:
6024958
Name [?]:
3-fluoro-N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(tetrahydrofuran-2-ylmethyl)benzamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CC3CCCO3)C(=O)c4cccc(c4)F
InChi [?]:
InChI=1/C27H28F2N2O3S/c1-19-11-13-35-25(19)17-30(15-20-7-9-22(28)10-8-20)26(32)18-31(16-24-6-3-12-34-24)27(33)21-4-2-5-23(29)14-21/h2,4-5,7-11,13-14,24H,3,6,12,15-18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,31,24,30,32,23,11,15,12,14,3,25,4,34,9,21,7,19,2,10,29,13,33,22,6,17,27,16,35,8,20,18,28,26,5/E:(7,8)(9,10)/rA:35cCCCCSCCNCCCCCCCFCOCNCCCCCOCOCCCCCCF/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;s22;s23;s24;s22s25;s20;d27;s27;s29;d30;s31;d32;d29s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H28F2N2O3S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:9.58265
Area:658.354
Solvation:-6.87621
Coulombic:-49.9343
Bond Count [?]
All:38
Single:28
Double:10
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:498.586
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.18
LogP (Chemaxon):4.31

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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