2-[4-[cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

C28H31F6NO2 — CID 57400608

IUPAC2-[4-[cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(C2CCCCC2)N2CCC(C(F)(F)F)CC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H31F6NO2/c29-27(30,31)21-9-7-19(8-10-21)24-16-18(17-25(36)37)6-11-23(24)26(20-4-2-1-3-5-20)35-14-12-22(13-15-35)28(32,33)34/h6-11,16,20,22,26H,1-5,12-15,17H2,(H,36,37)
InChIKeyHSTHXMPJXSPUNJ-UHFFFAOYSA-N
MW527.55 g/mol
LogP7.90
Rot. Bonds6

About 2-[4-[cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

2-[4-[cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 57400608) has the molecular formula C28H31F6NO2 and a molecular weight of 527.55 g/mol. Its IUPAC name is 2-[4-[cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID57400608
Molecular FormulaC28H31F6NO2
Molecular Weight527.55 g/mol
Exact Mass527.23
IUPAC Name2-[4-[cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(C2CCCCC2)N2CCC(C(F)(F)F)CC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H31F6NO2/c29-27(30,31)21-9-7-19(8-10-21)24-16-18(17-25(36)37)6-11-23(24)26(20-4-2-1-3-5-20)35-14-12-22(13-15-35)28(32,33)34/h6-11,16,20,22,26H,1-5,12-15,17H2,(H,36,37)
InChIKeyHSTHXMPJXSPUNJ-UHFFFAOYSA-N
XLogP7.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 57400608) is 2-[4-[cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is O=C(O)Cc1ccc(C(C2CCCCC2)N2CCC(C(F)(F)F)CC2)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[4-[cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is HSTHXMPJXSPUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6NO2/c29-27(30,31)21-9-7-19(8-10-21)24-16-18(17-25(36)37)6-11-23(24)26(20-4-2-1-3-5-20)35-14-12-22(13-15-35)28(32,33)34/h6-11,16,20,22,26H,1-5,12-15,17H2,(H,36,37).
What are the key properties of 2-[4-[cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[4-[cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 527.55 g/mol, XLogP of 7.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 57400608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).