2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide

C32H34Cl2FN3O2 — CID 53320999

IUPAC2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2ccccc2F)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C32H34Cl2FN3O2/c1-22(39)36-31(24-9-4-3-5-10-24)14-16-38(17-15-31)21-26-19-32(26,25-12-13-27(33)28(34)18-25)30(40)37(2)20-23-8-6-7-11-29(23)35/h3-13,18,26H,14-17,19-21H2,1-2H3,(H,36,39)
InChIKeyDHQDDKPFKFTCEM-UHFFFAOYSA-N
MW582.55 g/mol
LogP6.18
Rot. Bonds8

About 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide

2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide (PubChem CID 53320999) has the molecular formula C32H34Cl2FN3O2 and a molecular weight of 582.55 g/mol. Its IUPAC name is 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
PubChem CID53320999
Molecular FormulaC32H34Cl2FN3O2
Molecular Weight582.55 g/mol
Exact Mass581.20
IUPAC Name2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
SMILESCC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2ccccc2F)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C32H34Cl2FN3O2/c1-22(39)36-31(24-9-4-3-5-10-24)14-16-38(17-15-31)21-26-19-32(26,25-12-13-27(33)28(34)18-25)30(40)37(2)20-23-8-6-7-11-29(23)35/h3-13,18,26H,14-17,19-21H2,1-2H3,(H,36,39)
InChIKeyDHQDDKPFKFTCEM-UHFFFAOYSA-N
XLogP6.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.55
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Saredutant
CID 104974
Osanetant
CID 219077
Ssr 146977
CID 9938990
Benzamide,N-[4-[4-(acetylamino)-4-phenyl-1-piperidinyl]-2-(3,4-dichlorophenyl)butyl]-N-methyl-
CID 9850582
2-(3,4-dichlorophenyl)-N-(4-fluoro-3-trifluoromethylbenzyl)-2,N-dimethyl-4-[4-(2-oxo-pyrrolidin-1-yl)-piperidin-1-yl]-butyramide
CID 25221995
YM-44781
CID 10483085
N-((1S)-3-(4-(2-(3,4-dichlorophenyl)-N-ethylacetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590586
N-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-(3-tritiophenyl)piperidin-4-yl]-N-methylacetamide
CID 71717901
(1S,2R)-2-((4-acetamido-4-phenylpiperidin-1-yl)methyl)-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropanecarboxamide
CID 11273015
(1S,2R)-N-benzyl-1-(3,4-dichlorophenyl)-N-methyl-2-((4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl)methyl)cyclopropanecarboxamide
CID 11498183
(1S,2R)-2-((4-acetamido-4-phenylpiperidin-1-yl)methyl)-1-(4-chlorophenyl)-N-(4-fluorobenzyl)-N-methylcyclopropanecarboxamide
CID 11526802
(1R,2S)-2-((4-acetamido-4-phenylpiperidin-1-yl)methyl)-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropanecarboxamide
CID 11657014

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
The IUPAC name of 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide (CID 53320999) is 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide is CC(=O)NC1(c2ccccc2)CCN(CC2CC2(C(=O)N(C)Cc2ccccc2F)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
The InChIKey is DHQDDKPFKFTCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2FN3O2/c1-22(39)36-31(24-9-4-3-5-10-24)14-16-38(17-15-31)21-26-19-32(26,25-12-13-27(33)28(34)18-25)30(40)37(2)20-23-8-6-7-11-29(23)35/h3-13,18,26H,14-17,19-21H2,1-2H3,(H,36,39).
What are the key properties of 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide?
2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide has a molecular weight of 582.55 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 53320999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).