2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide

C31H32ClF3N2O2 — CID 142777885

IUPAC2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide
SMILESO=C(NCCc1ccccc1)C1(c2ccccc2)CC1CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H32ClF3N2O2/c32-27-12-11-24(19-26(27)31(33,34)35)29(39)14-17-37(18-15-29)21-25-20-30(25,23-9-5-2-6-10-23)28(38)36-16-13-22-7-3-1-4-8-22/h1-12,19,25,39H,13-18,20-21H2,(H,36,38)
InChIKeyUQAMDGFRSKRATJ-UHFFFAOYSA-N
MW557.06 g/mol
LogP5.96
Rot. Bonds8

About 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide

2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide (PubChem CID 142777885) has the molecular formula C31H32ClF3N2O2 and a molecular weight of 557.06 g/mol. Its IUPAC name is 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide
PubChem CID142777885
Molecular FormulaC31H32ClF3N2O2
Molecular Weight557.06 g/mol
Exact Mass556.21
IUPAC Name2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide
SMILESO=C(NCCc1ccccc1)C1(c2ccccc2)CC1CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H32ClF3N2O2/c32-27-12-11-24(19-26(27)31(33,34)35)29(39)14-17-37(18-15-29)21-25-20-30(25,23-9-5-2-6-10-23)28(38)36-16-13-22-7-3-1-4-8-22/h1-12,19,25,39H,13-18,20-21H2,(H,36,38)
InChIKeyUQAMDGFRSKRATJ-UHFFFAOYSA-N
XLogP5.96
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.06
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142777906
1-phenyl-N-(2-phenylethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide
CID 142777853
2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142775183
1-(4-chlorophenyl)-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142775190
2-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 142777919
cis-(1S,2R)-2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-(3,4-difluorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 142777844
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-methoxyphenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142777867
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-ethylpiperidin-4-ol
CID 11716504
2-chloro-N-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]ethyl]-4-fluorobenzamide
CID 54130706
cis-(1S,2R)-2-[[4-(2-acetamido-5-fluorophenyl)piperidin-1-yl]methyl]-1-(3,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 142777847
3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propanenitrile
CID 164667372
1-[4-chloro-3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 19261885

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide?
The IUPAC name of 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide (CID 142777885) is 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide?
The canonical SMILES for 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide is O=C(NCCc1ccccc1)C1(c2ccccc2)CC1CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide?
The InChIKey is UQAMDGFRSKRATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF3N2O2/c32-27-12-11-24(19-26(27)31(33,34)35)29(39)14-17-37(18-15-29)21-25-20-30(25,23-9-5-2-6-10-23)28(38)36-16-13-22-7-3-1-4-8-22/h1-12,19,25,39H,13-18,20-21H2,(H,36,38).
What are the key properties of 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide?
2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide has a molecular weight of 557.06 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 142777885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).