2-[4-[2-cyclohexylethyl(cyclohexylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid

C30H44F3NO2 — CID 77386396

IUPAC2-[4-[2-cyclohexylethyl(cyclohexylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(N(CCC2CCCCC2)CC2CCCCC2)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C30H44F3NO2/c31-30(32,33)26-14-12-25(13-15-26)27-19-24(20-29(35)36)11-16-28(27)34(21-23-9-5-2-6-10-23)18-17-22-7-3-1-4-8-22/h12-15,22-24,27-28H,1-11,16-21H2,(H,35,36)
InChIKeyWTCCTDYFFDVIIF-UHFFFAOYSA-N
MW507.68 g/mol
LogP8.29
Rot. Bonds9

About 2-[4-[2-cyclohexylethyl(cyclohexylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid

2-[4-[2-cyclohexylethyl(cyclohexylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (PubChem CID 77386396) has the molecular formula C30H44F3NO2 and a molecular weight of 507.68 g/mol. Its IUPAC name is 2-[4-[2-cyclohexylethyl(cyclohexylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-cyclohexylethyl(cyclohexylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
PubChem CID77386396
Molecular FormulaC30H44F3NO2
Molecular Weight507.68 g/mol
Exact Mass507.33
IUPAC Name2-[4-[2-cyclohexylethyl(cyclohexylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(N(CCC2CCCCC2)CC2CCCCC2)C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C30H44F3NO2/c31-30(32,33)26-14-12-25(13-15-26)27-19-24(20-29(35)36)11-16-28(27)34(21-23-9-5-2-6-10-23)18-17-22-7-3-1-4-8-22/h12-15,22-24,27-28H,1-11,16-21H2,(H,35,36)
InChIKeyWTCCTDYFFDVIIF-UHFFFAOYSA-N
XLogP8.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid
CID 53344778
2-[(1R,3S,4R)-4-[2-cyclohexylethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 53346408
2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 53344777
2-[(1S,3R,4S)-4-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;hydrochloride
CID 53345985
2-[(1R,3S,4R)-4-[(4,4-difluorocyclohexyl)-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 53346091
2-[(1R,3S,4R)-4-(15-azadispiro[5.1.58.36]hexadecan-15-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 67362419
2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid
CID 53345228
2-[(1R,3S,4R)-4-[bis(2-cyclohexylethyl)amino]-3-cyclopentylcyclohexyl]acetic acid;hydrochloride
CID 158775244
cyclopropane;2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetic acid
CID 143215802
2-[(2R,4S,5S)-5-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-4-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid
CID 53345988
ethyl 2-[(1R,3S,4R)-4-(cycloheptylamino)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetate
CID 67129622
2-[cyclopropylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid
CID 43655198

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-cyclohexylethyl(cyclohexylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[2-cyclohexylethyl(cyclohexylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (CID 77386396) is 2-[4-[2-cyclohexylethyl(cyclohexylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[2-cyclohexylethyl(cyclohexylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[2-cyclohexylethyl(cyclohexylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(N(CCC2CCCCC2)CC2CCCCC2)C(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-[4-[2-cyclohexylethyl(cyclohexylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The InChIKey is WTCCTDYFFDVIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F3NO2/c31-30(32,33)26-14-12-25(13-15-26)27-19-24(20-29(35)36)11-16-28(27)34(21-23-9-5-2-6-10-23)18-17-22-7-3-1-4-8-22/h12-15,22-24,27-28H,1-11,16-21H2,(H,35,36).
What are the key properties of 2-[4-[2-cyclohexylethyl(cyclohexylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
2-[4-[2-cyclohexylethyl(cyclohexylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid has a molecular weight of 507.68 g/mol, XLogP of 8.29, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-cyclohexylethyl(cyclohexylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 77386396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).