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Chemical ID: 5921476
Chemical ID:
5921476
Name [?]:
2-[(3-fluorophenyl)carbamoyl-(2-methylbutyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
CCC(C)CN(CC(=O)N(Cc1ccc(cc1)F)Cc2ccc(s2)C)C(=O)Nc3cccc(c3)F
InChi [?]:
InChI=1/C27H31F2N3O2S/c1-4-19(2)15-32(27(34)30-24-7-5-6-23(29)14-24)18-26(33)31(17-25-13-8-20(3)35-25)16-21-9-11-22(28)12-10-21/h5-14,19H,4,15-18H2,1-3H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,4,25,2,31,32,30,22,13,17,14,16,21,34,5,11,19,7,3,23,12,15,33,29,20,8,26,18,35,28,10,6,9,27,24/E:(9,10)(11,12)/rA:35cCCCCCNCCONCCCCCCCFCCCCCSCCONCCCCCCF/rB:s1;s2;s3;s3;s5;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s15;s10;s19;d20;s21;d22;s20s23;s23;s6;d26;s26;s28;s29;d30;s31;d32;d29s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31F2N3O2S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1743 |
Area: | 733.04 |
Solvation: | -5.15167 |
Coulombic: | -56.7837 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 499.617 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.67 |
LogP (Chemaxon): | 5.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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