1-(4-chlorophenyl)-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide

C33H38ClN3O2 — CID 142775190

IUPAC1-(4-chlorophenyl)-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide
SMILESCC(=O)CNC1(c2ccccc2)CCN(CC2CC2(C(=O)NCCc2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C33H38ClN3O2/c1-25(38)23-36-32(27-10-6-3-7-11-27)17-20-37(21-18-32)24-29-22-33(29,28-12-14-30(34)15-13-28)31(39)35-19-16-26-8-4-2-5-9-26/h2-15,29,36H,16-24H2,1H3,(H,35,39)
InChIKeySAONMYABFWZMFF-UHFFFAOYSA-N
MW544.14 g/mol
LogP5.13
Rot. Bonds11

About 1-(4-chlorophenyl)-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide

1-(4-chlorophenyl)-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide (PubChem CID 142775190) has the molecular formula C33H38ClN3O2 and a molecular weight of 544.14 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide
PubChem CID142775190
Molecular FormulaC33H38ClN3O2
Molecular Weight544.14 g/mol
Exact Mass543.27
IUPAC Name1-(4-chlorophenyl)-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide
SMILESCC(=O)CNC1(c2ccccc2)CCN(CC2CC2(C(=O)NCCc2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C33H38ClN3O2/c1-25(38)23-36-32(27-10-6-3-7-11-27)17-20-37(21-18-32)24-29-22-33(29,28-12-14-30(34)15-13-28)31(39)35-19-16-26-8-4-2-5-9-26/h2-15,29,36H,16-24H2,1H3,(H,35,39)
InChIKeySAONMYABFWZMFF-UHFFFAOYSA-N
XLogP5.13
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.14
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142775183
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-methoxyphenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142777867
2-[(4-benzylpiperazin-1-yl)methyl]-1-(4-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 142777919
2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 68771380
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
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)-1-(3,4-dichlorophenyl)-N-methyl-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide
CID 87928317
1-(3,4-dichlorophenyl)-N-methyl-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide
CID 142777813
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]-N-benzyl-1-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide
CID 11713642
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 68772424

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide (CID 142775190) is 1-(4-chlorophenyl)-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide is CC(=O)CNC1(c2ccccc2)CCN(CC2CC2(C(=O)NCCc2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide?
The InChIKey is SAONMYABFWZMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN3O2/c1-25(38)23-36-32(27-10-6-3-7-11-27)17-20-37(21-18-32)24-29-22-33(29,28-12-14-30(34)15-13-28)31(39)35-19-16-26-8-4-2-5-9-26/h2-15,29,36H,16-24H2,1H3,(H,35,39).
What are the key properties of 1-(4-chlorophenyl)-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide?
1-(4-chlorophenyl)-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide has a molecular weight of 544.14 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-(2-phenylethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 142775190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).