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

C29H33F6NO2 — CID 57400609

IUPAC2-[4-[2-cyclohexyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(CC2CCCCC2)N2CCC(C(F)(F)F)CC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C29H33F6NO2/c30-28(31,32)22-9-7-21(8-10-22)25-16-20(18-27(37)38)6-11-24(25)26(17-19-4-2-1-3-5-19)36-14-12-23(13-15-36)29(33,34)35/h6-11,16,19,23,26H,1-5,12-15,17-18H2,(H,37,38)
InChIKeyCZGFAPDFDIVVBI-UHFFFAOYSA-N
MW541.58 g/mol
LogP8.29
Rot. Bonds7

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

2-[4-[2-cyclohexyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 57400609) has the molecular formula C29H33F6NO2 and a molecular weight of 541.58 g/mol. Its IUPAC name is 2-[4-[2-cyclohexyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-cyclohexyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID57400609
Molecular FormulaC29H33F6NO2
Molecular Weight541.58 g/mol
Exact Mass541.24
IUPAC Name2-[4-[2-cyclohexyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(CC2CCCCC2)N2CCC(C(F)(F)F)CC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C29H33F6NO2/c30-28(31,32)22-9-7-21(8-10-22)25-16-20(18-27(37)38)6-11-24(25)26(17-19-4-2-1-3-5-19)36-14-12-23(13-15-36)29(33,34)35/h6-11,16,19,23,26H,1-5,12-15,17-18H2,(H,37,38)
InChIKeyCZGFAPDFDIVVBI-UHFFFAOYSA-N
XLogP8.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-cyclohexyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-cyclohexyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 57400609) is 2-[4-[2-cyclohexyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-cyclohexyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-cyclohexyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is O=C(O)Cc1ccc(C(CC2CCCCC2)N2CCC(C(F)(F)F)CC2)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[4-[2-cyclohexyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is CZGFAPDFDIVVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F6NO2/c30-28(31,32)22-9-7-21(8-10-22)25-16-20(18-27(37)38)6-11-24(25)26(17-19-4-2-1-3-5-19)36-14-12-23(13-15-36)29(33,34)35/h6-11,16,19,23,26H,1-5,12-15,17-18H2,(H,37,38).
What are the key properties of 2-[4-[2-cyclohexyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[4-[2-cyclohexyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 541.58 g/mol, XLogP of 8.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-cyclohexyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 57400609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).