2-[(1R,3S,4R)-4-[(4,4-difluorocyclohexyl)-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid

C26H36F5NO2 — CID 53346091

IUPAC2-[(1R,3S,4R)-4-[(4,4-difluorocyclohexyl)-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCC(C)CCN(C1CCC(F)(F)CC1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H36F5NO2/c1-17(2)11-14-32(21-9-12-25(27,28)13-10-21)23-8-3-18(16-24(33)34)15-22(23)19-4-6-20(7-5-19)26(29,30)31/h4-7,17-18,21-23H,3,8-16H2,1-2H3,(H,33,34)/t18-,22+,23-/m1/s1
InChIKeyUTKWBCPFHQHUNH-YFXJRYMSSA-N
MW489.57 g/mol
LogP7.36
Rot. Bonds8

About 2-[(1R,3S,4R)-4-[(4,4-difluorocyclohexyl)-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid

2-[(1R,3S,4R)-4-[(4,4-difluorocyclohexyl)-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (PubChem CID 53346091) has the molecular formula C26H36F5NO2 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-4-[(4,4-difluorocyclohexyl)-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,4R)-4-[(4,4-difluorocyclohexyl)-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
PubChem CID53346091
Molecular FormulaC26H36F5NO2
Molecular Weight489.57 g/mol
Exact Mass489.27
IUPAC Name2-[(1R,3S,4R)-4-[(4,4-difluorocyclohexyl)-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCC(C)CCN(C1CCC(F)(F)CC1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H36F5NO2/c1-17(2)11-14-32(21-9-12-25(27,28)13-10-21)23-8-3-18(16-24(33)34)15-22(23)19-4-6-20(7-5-19)26(29,30)31/h4-7,17-18,21-23H,3,8-16H2,1-2H3,(H,33,34)/t18-,22+,23-/m1/s1
InChIKeyUTKWBCPFHQHUNH-YFXJRYMSSA-N
XLogP7.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-[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-[4-[2-cyclohexylethyl(cyclohexylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 77386396
2-[(2R,4S,5S)-5-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-4-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid
CID 53345988
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-(15-azadispiro[5.1.58.36]hexadecan-15-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 67362419
2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201231
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-[(4R)-1-[(1R)-4-methyl-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 162582413
2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 87447698
2-[1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperidin-4-yl]acetic acid
CID 70327368

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4R)-4-[(4,4-difluorocyclohexyl)-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,3S,4R)-4-[(4,4-difluorocyclohexyl)-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (CID 53346091) is 2-[(1R,3S,4R)-4-[(4,4-difluorocyclohexyl)-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,4R)-4-[(4,4-difluorocyclohexyl)-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,3S,4R)-4-[(4,4-difluorocyclohexyl)-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is CC(C)CCN(C1CCC(F)(F)CC1)[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(1R,3S,4R)-4-[(4,4-difluorocyclohexyl)-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The InChIKey is UTKWBCPFHQHUNH-YFXJRYMSSA-N. The full InChI is InChI=1S/C26H36F5NO2/c1-17(2)11-14-32(21-9-12-25(27,28)13-10-21)23-8-3-18(16-24(33)34)15-22(23)19-4-6-20(7-5-19)26(29,30)31/h4-7,17-18,21-23H,3,8-16H2,1-2H3,(H,33,34)/t18-,22+,23-/m1/s1.
What are the key properties of 2-[(1R,3S,4R)-4-[(4,4-difluorocyclohexyl)-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
2-[(1R,3S,4R)-4-[(4,4-difluorocyclohexyl)-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid has a molecular weight of 489.57 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4R)-4-[(4,4-difluorocyclohexyl)-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 53346091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).