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Chemical ID: 5921120
Chemical ID:
5921120
Name [?]:
N-(3-ethoxypropyl)-4-fluoro-N-[[(4-fluorophenyl)methyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]benzamide
SMILES [?]:
CCOCCCN(CC(=O)N(Cc1ccc(cc1)F)Cc2ccc(s2)C)C(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C27H30F2N2O3S/c1-3-34-16-4-15-30(27(33)22-8-12-24(29)13-9-22)19-26(32)31(18-25-14-5-20(2)35-25)17-21-6-10-23(28)11-7-21/h5-14H,3-4,15-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,2,5,23,14,18,30,34,15,17,31,33,22,6,4,12,20,8,24,13,29,16,32,21,9,27,19,35,7,11,10,28,3,25/E:(6,7)(8,9)(10,11)(12,13)/rA:35nCCOCCCNCCONCCCCCCCFCCCCCSCCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;s11;s20;d21;s22;d23;s21s24;s24;s7;d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30F2N2O3S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3418 |
Area: | 721.67 |
Solvation: | -6.69992 |
Coulombic: | -50.8211 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 500.602 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.13 |
LogP (Chemaxon): | 3.83 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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