1-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid

C26H29FN2O3 — CID 138707082

IUPAC1-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(F)ccc2C#N)cc1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C26H29FN2O3/c1-2-3-7-24(30)29(26(25(31)32)14-5-4-6-15-26)18-19-8-10-20(11-9-19)23-16-22(27)13-12-21(23)17-28/h8-13,16H,2-7,14-15,18H2,1H3,(H,31,32)
InChIKeyMAAOVSLIKANQHJ-UHFFFAOYSA-N
MW436.53 g/mol
LogP5.67
Rot. Bonds8

About 1-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid

1-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 138707082) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid
PubChem CID138707082
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC Name1-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(F)ccc2C#N)cc1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C26H29FN2O3/c1-2-3-7-24(30)29(26(25(31)32)14-5-4-6-15-26)18-19-8-10-20(11-9-19)23-16-22(27)13-12-21(23)17-28/h8-13,16H,2-7,14-15,18H2,1H3,(H,31,32)
InChIKeyMAAOVSLIKANQHJ-UHFFFAOYSA-N
XLogP5.67
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-1-(5''-cyano-2''-methyl-[1,1''-biphenyl]-4-carbonyl)-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylic acid
CID 67261519
(S,E)-1-(4-(2-(2-Cyano-[1,1'-biphenyl]-3-yl)vinyl)-3-trifluoromethylbenzyl)piperidine-2-carboxylic acid
CID 167005557
N-((2'-Cyano(1,1'-biphenyl)-4-yl)methyl)-N-(1-oxopentyl)-L-valine methyl ester
CID 16744795
3-[3-Fluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 11683063
3-[2,6-Difluoro-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 11697710
3-{3-Fluoro-3'-[((methyl)(octanoyl)amino)methyl]biphenyl-4-yl)propanoic acid
CID 11718581
Methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-(4-fluorophenyl)propanoate
CID 21840358
Methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-(4-fluorophenyl)propanoate
CID 21840385
methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-(4-fluorophenyl)propanoate
CID 22852210
methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-(4-fluorophenyl)propanoate
CID 22852226
N-((2'-Cyano(1,1'-biphenyl)-4-yl)methyl)-N-(1-oxopentyl)-L-valine
CID 52915438
(2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 59808246

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid (CID 138707082) is 1-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid is CCCCC(=O)N(Cc1ccc(-c2cc(F)ccc2C#N)cc1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is MAAOVSLIKANQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-2-3-7-24(30)29(26(25(31)32)14-5-4-6-15-26)18-19-8-10-20(11-9-19)23-16-22(27)13-12-21(23)17-28/h8-13,16H,2-7,14-15,18H2,1H3,(H,31,32).
What are the key properties of 1-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
1-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 436.53 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-cyano-5-fluorophenyl)phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138707082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).