cis-(1S,2R)-2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-(3,4-difluorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide

C32H33F3N2O2 — CID 142777844

IUPACcis-(1S,2R)-2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-(3,4-difluorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
SMILESCC(=O)C1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)NCCc2ccc(F)cc2)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C32H33F3N2O2/c1-22(38)31(24-5-3-2-4-6-24)14-17-37(18-15-31)21-26-20-32(26,25-9-12-28(34)29(35)19-25)30(39)36-16-13-23-7-10-27(33)11-8-23/h2-12,19,26H,13-18,20-21H2,1H3,(H,36,39)/t26-,32+/m0/s1
InChIKeyKKTXVULVANCBCX-XYFQYJLHSA-N
MW534.62 g/mol
LogP5.34
Rot. Bonds9

About cis-(1S,2R)-2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-(3,4-difluorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide

cis-(1S,2R)-2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-(3,4-difluorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide (PubChem CID 142777844) has the molecular formula C32H33F3N2O2 and a molecular weight of 534.62 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-(3,4-difluorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-(3,4-difluorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
PubChem CID142777844
Molecular FormulaC32H33F3N2O2
Molecular Weight534.62 g/mol
Exact Mass534.25
IUPAC Namecis-(1S,2R)-2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-(3,4-difluorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
SMILESCC(=O)C1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)NCCc2ccc(F)cc2)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C32H33F3N2O2/c1-22(38)31(24-5-3-2-4-6-24)14-17-37(18-15-31)21-26-20-32(26,25-9-12-28(34)29(35)19-25)30(39)36-16-13-23-7-10-27(33)11-8-23/h2-12,19,26H,13-18,20-21H2,1H3,(H,36,39)/t26-,32+/m0/s1
InChIKeyKKTXVULVANCBCX-XYFQYJLHSA-N
XLogP5.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142775183
2-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 142777919
1-(4-chlorophenyl)-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142775190
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142777906
cis-(1S,2R)-1-(3,4-difluorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 68771397
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-methoxyphenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142777867
1-[1-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid
CID 67423012
2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142777885
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
1-phenyl-N-(2-phenylethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide
CID 142777853
cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 68766686
2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-N-benzyl-N-methyl-1-phenylcyclopropane-1-carboxamide
CID 67423141

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-(3,4-difluorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of 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) is cis-(1S,2R)-2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-(3,4-difluorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-(3,4-difluorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-(3,4-difluorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide is CC(=O)C1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)NCCc2ccc(F)cc2)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of cis-(1S,2R)-2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-(3,4-difluorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide?
The InChIKey is KKTXVULVANCBCX-XYFQYJLHSA-N. The full InChI is InChI=1S/C32H33F3N2O2/c1-22(38)31(24-5-3-2-4-6-24)14-17-37(18-15-31)21-26-20-32(26,25-9-12-28(34)29(35)19-25)30(39)36-16-13-23-7-10-27(33)11-8-23/h2-12,19,26H,13-18,20-21H2,1H3,(H,36,39)/t26-,32+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-(3,4-difluorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide?
cis-(1S,2R)-2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-(3,4-difluorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 534.62 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-(3,4-difluorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 142777844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).