2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(5-oxo-4H-imidazol-1-yl)-4-phenylcyclohexyl]acetic acid

C28H28F6N2O4 — CID 157369731

IUPAC2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(5-oxo-4H-imidazol-1-yl)-4-phenylcyclohexyl]acetic acid
SMILESC[C@@H](OCC1(c2ccccc2)CCC(CC(=O)O)(N2C=NCC2=O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H28F6N2O4/c1-18(19-11-21(27(29,30)31)13-22(12-19)28(32,33)34)40-16-25(20-5-3-2-4-6-20)7-9-26(10-8-25,14-24(38)39)36-17-35-15-23(36)37/h2-6,11-13,17-18H,7-10,14-16H2,1H3,(H,38,39)/t18-,25?,26?/m1/s1
InChIKeyXVVFWQPEYQWPQR-GTANCFNGSA-N
MW570.53 g/mol
LogP6.40
Rot. Bonds8

About 2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(5-oxo-4H-imidazol-1-yl)-4-phenylcyclohexyl]acetic acid

2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(5-oxo-4H-imidazol-1-yl)-4-phenylcyclohexyl]acetic acid (PubChem CID 157369731) has the molecular formula C28H28F6N2O4 and a molecular weight of 570.53 g/mol. Its IUPAC name is 2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(5-oxo-4H-imidazol-1-yl)-4-phenylcyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(5-oxo-4H-imidazol-1-yl)-4-phenylcyclohexyl]acetic acid
PubChem CID157369731
Molecular FormulaC28H28F6N2O4
Molecular Weight570.53 g/mol
Exact Mass570.20
IUPAC Name2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(5-oxo-4H-imidazol-1-yl)-4-phenylcyclohexyl]acetic acid
SMILESC[C@@H](OCC1(c2ccccc2)CCC(CC(=O)O)(N2C=NCC2=O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H28F6N2O4/c1-18(19-11-21(27(29,30)31)13-22(12-19)28(32,33)34)40-16-25(20-5-3-2-4-6-20)7-9-26(10-8-25,14-24(38)39)36-17-35-15-23(36)37/h2-6,11-13,17-18H,7-10,14-16H2,1H3,(H,38,39)/t18-,25?,26?/m1/s1
InChIKeyXVVFWQPEYQWPQR-GTANCFNGSA-N
XLogP6.40
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.53
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,3-diazaspiro[4.5]dec-1-en-4-one
CID 58633759
2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol
CID 58238890
1-amino-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-4-phenylcyclohexane-1-carboxamide
CID 23574747
2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
CID 10128095
1-amino-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-phenylcyclobutane-1-carboxamide
CID 20774460
4-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]-1H-1,2,4-triazol-5-one
CID 90221589
methyl 1-[(2-aminoacetyl)amino]-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylate
CID 58238861
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
CID 20774493
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-8-one
CID 20774481
methane;1-[(1R)-1-[[(1S)-1-phenylcyclohex-3-en-1-yl]methoxy]ethyl]-3,5-bis(trifluoromethyl)benzene
CID 157114936
benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-4H-imidazol-1-yl)-2-phenylpiperidine-1-carboxylate
CID 123942154
N-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide
CID 59997404

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(5-oxo-4H-imidazol-1-yl)-4-phenylcyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(5-oxo-4H-imidazol-1-yl)-4-phenylcyclohexyl]acetic acid (CID 157369731) is 2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(5-oxo-4H-imidazol-1-yl)-4-phenylcyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(5-oxo-4H-imidazol-1-yl)-4-phenylcyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(5-oxo-4H-imidazol-1-yl)-4-phenylcyclohexyl]acetic acid is C[C@@H](OCC1(c2ccccc2)CCC(CC(=O)O)(N2C=NCC2=O)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(5-oxo-4H-imidazol-1-yl)-4-phenylcyclohexyl]acetic acid?
The InChIKey is XVVFWQPEYQWPQR-GTANCFNGSA-N. The full InChI is InChI=1S/C28H28F6N2O4/c1-18(19-11-21(27(29,30)31)13-22(12-19)28(32,33)34)40-16-25(20-5-3-2-4-6-20)7-9-26(10-8-25,14-24(38)39)36-17-35-15-23(36)37/h2-6,11-13,17-18H,7-10,14-16H2,1H3,(H,38,39)/t18-,25?,26?/m1/s1.
What are the key properties of 2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(5-oxo-4H-imidazol-1-yl)-4-phenylcyclohexyl]acetic acid?
2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(5-oxo-4H-imidazol-1-yl)-4-phenylcyclohexyl]acetic acid has a molecular weight of 570.53 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(5-oxo-4H-imidazol-1-yl)-4-phenylcyclohexyl]acetic acid is sourced from PubChem (CID 157369731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).