2-[4-[1-[(4-tert-butylcyclohexyl)amino]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

C31H42F3NO2 — CID 57397213

IUPAC2-[4-[1-[(4-tert-butylcyclohexyl)amino]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCC(C)CCC(NC1CCC(C(C)(C)C)CC1)c1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H42F3NO2/c1-20(2)6-17-28(35-25-14-12-23(13-15-25)30(3,4)5)26-16-7-21(19-29(36)37)18-27(26)22-8-10-24(11-9-22)31(32,33)34/h7-11,16,18,20,23,25,28,35H,6,12-15,17,19H2,1-5H3,(H,36,37)
InChIKeyOLNDHHXXPVMJND-UHFFFAOYSA-N
MW517.68 g/mol
LogP8.67
Rot. Bonds9

About 2-[4-[1-[(4-tert-butylcyclohexyl)amino]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

2-[4-[1-[(4-tert-butylcyclohexyl)amino]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 57397213) has the molecular formula C31H42F3NO2 and a molecular weight of 517.68 g/mol. Its IUPAC name is 2-[4-[1-[(4-tert-butylcyclohexyl)amino]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[(4-tert-butylcyclohexyl)amino]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID57397213
Molecular FormulaC31H42F3NO2
Molecular Weight517.68 g/mol
Exact Mass517.32
IUPAC Name2-[4-[1-[(4-tert-butylcyclohexyl)amino]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCC(C)CCC(NC1CCC(C(C)(C)C)CC1)c1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H42F3NO2/c1-20(2)6-17-28(35-25-14-12-23(13-15-25)30(3,4)5)26-16-7-21(19-29(36)37)18-27(26)22-8-10-24(11-9-22)31(32,33)34/h7-11,16,18,20,23,25,28,35H,6,12-15,17,19H2,1-5H3,(H,36,37)
InChIKeyOLNDHHXXPVMJND-UHFFFAOYSA-N
XLogP8.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(4-tert-butylcyclohexyl)amino]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[1-[(4-tert-butylcyclohexyl)amino]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 57397213) is 2-[4-[1-[(4-tert-butylcyclohexyl)amino]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-[(4-tert-butylcyclohexyl)amino]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[1-[(4-tert-butylcyclohexyl)amino]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is CC(C)CCC(NC1CCC(C(C)(C)C)CC1)c1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[1-[(4-tert-butylcyclohexyl)amino]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is OLNDHHXXPVMJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F3NO2/c1-20(2)6-17-28(35-25-14-12-23(13-15-25)30(3,4)5)26-16-7-21(19-29(36)37)18-27(26)22-8-10-24(11-9-22)31(32,33)34/h7-11,16,18,20,23,25,28,35H,6,12-15,17,19H2,1-5H3,(H,36,37).
What are the key properties of 2-[4-[1-[(4-tert-butylcyclohexyl)amino]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[4-[1-[(4-tert-butylcyclohexyl)amino]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 517.68 g/mol, XLogP of 8.67, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(4-tert-butylcyclohexyl)amino]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 57397213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).