2-[(1R,3S,4R)-4-(4-methyl-2-azaspiro[5.5]undecan-2-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid

C26H36F3NO2 — CID 53346193

IUPAC2-[(1R,3S,4R)-4-(4-methyl-2-azaspiro[5.5]undecan-2-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCC1CN([C@@H]2CC[C@@H](CC(=O)O)C[C@H]2c2ccc(C(F)(F)F)cc2)CC2(CCCCC2)C1
InChIInChI=1S/C26H36F3NO2/c1-18-15-25(11-3-2-4-12-25)17-30(16-18)23-10-5-19(14-24(31)32)13-22(23)20-6-8-21(9-7-20)26(27,28)29/h6-9,18-19,22-23H,2-5,10-17H2,1H3,(H,31,32)/t18?,19-,22+,23-/m1/s1
InChIKeyMQMWVTUNKGBHHG-DURCTTBZSA-N
MW451.57 g/mol
LogP6.72
Rot. Bonds4

About 2-[(1R,3S,4R)-4-(4-methyl-2-azaspiro[5.5]undecan-2-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid

2-[(1R,3S,4R)-4-(4-methyl-2-azaspiro[5.5]undecan-2-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (PubChem CID 53346193) has the molecular formula C26H36F3NO2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-4-(4-methyl-2-azaspiro[5.5]undecan-2-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,4R)-4-(4-methyl-2-azaspiro[5.5]undecan-2-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
PubChem CID53346193
Molecular FormulaC26H36F3NO2
Molecular Weight451.57 g/mol
Exact Mass451.27
IUPAC Name2-[(1R,3S,4R)-4-(4-methyl-2-azaspiro[5.5]undecan-2-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
SMILESCC1CN([C@@H]2CC[C@@H](CC(=O)O)C[C@H]2c2ccc(C(F)(F)F)cc2)CC2(CCCCC2)C1
InChIInChI=1S/C26H36F3NO2/c1-18-15-25(11-3-2-4-12-25)17-30(16-18)23-10-5-19(14-24(31)32)13-22(23)20-6-8-21(9-7-20)26(27,28)29/h6-9,18-19,22-23H,2-5,10-17H2,1H3,(H,31,32)/t18?,19-,22+,23-/m1/s1
InChIKeyMQMWVTUNKGBHHG-DURCTTBZSA-N
XLogP6.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2S,3R)-4,4-difluoro-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 24963621
2-[(2S,3R)-1-(2,8-dimethylnonan-5-yl)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 24963625
4-Methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25229643
4-Methyl-2-{4'-trifluoromethyl-5-[6-trifluoromethyl-1-(4-trifluoromethyl-benzyl)-piperidin-2-yl]-biphenyl-3-yl}-pentanoic acid
CID 25268344
4-Methyl-2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25269062
(alphaR)-alpha-Methyl-4'-(trifluoromethyl)-6-[(R)-alpha-(4-methylpiperidino)-4-fluorobenzyl]biphenyl-3-acetic acid
CID 53493001
2-[4-[3,3-Dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 54768039
2-[4-[4-Methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57390156
2-[4-[Cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57400608
2-[4-[2-Cyclohexyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57400609
2-[3-(4-Tert-butylphenyl)-4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]acetic acid
CID 68414302
(Rac)-BIIB042
CID 68414868

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4R)-4-(4-methyl-2-azaspiro[5.5]undecan-2-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,3S,4R)-4-(4-methyl-2-azaspiro[5.5]undecan-2-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid (CID 53346193) is 2-[(1R,3S,4R)-4-(4-methyl-2-azaspiro[5.5]undecan-2-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,4R)-4-(4-methyl-2-azaspiro[5.5]undecan-2-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,3S,4R)-4-(4-methyl-2-azaspiro[5.5]undecan-2-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is CC1CN([C@@H]2CC[C@@H](CC(=O)O)C[C@H]2c2ccc(C(F)(F)F)cc2)CC2(CCCCC2)C1.
What is the InChIKey of 2-[(1R,3S,4R)-4-(4-methyl-2-azaspiro[5.5]undecan-2-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
The InChIKey is MQMWVTUNKGBHHG-DURCTTBZSA-N. The full InChI is InChI=1S/C26H36F3NO2/c1-18-15-25(11-3-2-4-12-25)17-30(16-18)23-10-5-19(14-24(31)32)13-22(23)20-6-8-21(9-7-20)26(27,28)29/h6-9,18-19,22-23H,2-5,10-17H2,1H3,(H,31,32)/t18?,19-,22+,23-/m1/s1.
What are the key properties of 2-[(1R,3S,4R)-4-(4-methyl-2-azaspiro[5.5]undecan-2-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid?
2-[(1R,3S,4R)-4-(4-methyl-2-azaspiro[5.5]undecan-2-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid has a molecular weight of 451.57 g/mol, XLogP of 6.72, 4 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-methyl-2-azaspiro[5.5]undecan-2-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 53346193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).