Chemical ID: 6024780

CCC(C)N(CC(=O)N(Cc1ccc(cc1)F)Cc2c(ccs2)C)C(=O)c3ccc4c(c3)OCO4
Chemical ID:
6024780
Name [?]:
N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-sec-butyl-benzo[1,3]dioxole-5-carboxamide
SMILES [?]:
CCC(C)N(CC(=O)N(Cc1ccc(cc1)F)Cc2c(ccs2)C)C(=O)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C27H29FN2O4S/c1-4-19(3)30(27(32)21-7-10-23-24(13-21)34-17-33-23)16-26(31)29(15-25-18(2)11-12-35-25)14-20-5-8-22(28)9-6-20/h5-13,19H,4,14-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,4,2,12,16,28,13,15,29,21,22,32,10,18,6,34,20,3,11,27,14,30,31,19,7,25,17,9,5,8,26,35,33,23/E:(5,6)(8,9)/rA:35cCCCCNCCONCCCCCCCFCCCCCSCCOCCCCCCOCO/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;s9;s18;d19;s20;d21;s19s22;s20;s5;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H29FN2O4S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:11.5742
Area:682.497
Solvation:-5.48823
Coulombic:-55.9394
Bond Count [?]
All:38
Single:28
Double:10
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:496.595
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.67
LogP (Chemaxon):4.84

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Descriptor Annotations

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