4-[[[4-[[(1S)-1-(5-cyano-2-methoxyphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methylidene]cyclohexane-1-carboxylic acid

C26H26F3N3O4 — CID 142549804

IUPAC4-[[[4-[[(1S)-1-(5-cyano-2-methoxyphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methylidene]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C#N)cc1[C@H](C)Nc1ccc(C(=O)NC=C2CCC(C(=O)O)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H26F3N3O4/c1-15(20-11-17(13-30)5-10-23(20)36-2)32-22-9-8-19(12-21(22)26(27,28)29)24(33)31-14-16-3-6-18(7-4-16)25(34)35/h5,8-12,14-15,18,32H,3-4,6-7H2,1-2H3,(H,31,33)(H,34,35)/b16-14-/t15-,18?/m0/s1
InChIKeyKDUBIOIUKCRHMQ-AFSDMRDYSA-N
MW501.51 g/mol
LogP5.65
Rot. Bonds7

About 4-[[[4-[[(1S)-1-(5-cyano-2-methoxyphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methylidene]cyclohexane-1-carboxylic acid

4-[[[4-[[(1S)-1-(5-cyano-2-methoxyphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methylidene]cyclohexane-1-carboxylic acid (PubChem CID 142549804) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is 4-[[[4-[[(1S)-1-(5-cyano-2-methoxyphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methylidene]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-[[(1S)-1-(5-cyano-2-methoxyphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methylidene]cyclohexane-1-carboxylic acid
PubChem CID142549804
Molecular FormulaC26H26F3N3O4
Molecular Weight501.51 g/mol
Exact Mass501.19
IUPAC Name4-[[[4-[[(1S)-1-(5-cyano-2-methoxyphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methylidene]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C#N)cc1[C@H](C)Nc1ccc(C(=O)NC=C2CCC(C(=O)O)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H26F3N3O4/c1-15(20-11-17(13-30)5-10-23(20)36-2)32-22-9-8-19(12-21(22)26(27,28)29)24(33)31-14-16-3-6-18(7-4-16)25(34)35/h5,8-12,14-15,18,32H,3-4,6-7H2,1-2H3,(H,31,33)(H,34,35)/b16-14-/t15-,18?/m0/s1
InChIKeyKDUBIOIUKCRHMQ-AFSDMRDYSA-N
XLogP5.65
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[4-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-3-cyanobenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138517099
4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138517098
4-[[[4-[[(1S)-1-(5-chloro-2-ethylphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 162612047
4-[[[4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138505269
2-(5-cyano-2-methoxyphenyl)-2,2-difluoroacetic acid
CID 106951147
3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile
CID 78980856
4-[[[5-chloro-6-[[(1S)-1-(5-cyano-2-methoxyphenyl)-2,2-dimethylpropyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138517164
N-(4-cyano-2-methoxyphenyl)-3,4-difluorobenzamide
CID 104848992
methyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate
CID 106951152
N'-[4-cyano-2-(trifluoromethyl)phenyl]-4-methoxybenzohydrazide
CID 139012336
4-cyano-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 9262341
methyl 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2-cyclopropylacetate
CID 115467560

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[[(1S)-1-(5-cyano-2-methoxyphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methylidene]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-[[(1S)-1-(5-cyano-2-methoxyphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methylidene]cyclohexane-1-carboxylic acid (CID 142549804) is 4-[[[4-[[(1S)-1-(5-cyano-2-methoxyphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methylidene]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-[[(1S)-1-(5-cyano-2-methoxyphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methylidene]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-[[(1S)-1-(5-cyano-2-methoxyphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methylidene]cyclohexane-1-carboxylic acid is COc1ccc(C#N)cc1[C@H](C)Nc1ccc(C(=O)NC=C2CCC(C(=O)O)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[[[4-[[(1S)-1-(5-cyano-2-methoxyphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methylidene]cyclohexane-1-carboxylic acid?
The InChIKey is KDUBIOIUKCRHMQ-AFSDMRDYSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c1-15(20-11-17(13-30)5-10-23(20)36-2)32-22-9-8-19(12-21(22)26(27,28)29)24(33)31-14-16-3-6-18(7-4-16)25(34)35/h5,8-12,14-15,18,32H,3-4,6-7H2,1-2H3,(H,31,33)(H,34,35)/b16-14-/t15-,18?/m0/s1.
What are the key properties of 4-[[[4-[[(1S)-1-(5-cyano-2-methoxyphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methylidene]cyclohexane-1-carboxylic acid?
4-[[[4-[[(1S)-1-(5-cyano-2-methoxyphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methylidene]cyclohexane-1-carboxylic acid has a molecular weight of 501.51 g/mol, XLogP of 5.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[[(1S)-1-(5-cyano-2-methoxyphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methylidene]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142549804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).