N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-3-ylbutyl]-4-phenylpiperidin-4-yl]-N-methylacetamide

C35H41Cl2N3O2 — CID 67565720

IUPACN-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-3-ylbutyl]-4-phenylpiperidin-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1(c2ccccc2)CCN(C(CC(C(=O)c2ccccc2)C2CCCNC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C35H41Cl2N3O2/c1-25(41)39(2)35(29-13-7-4-8-14-29)17-20-40(21-18-35)33(27-15-16-31(36)32(37)22-27)23-30(28-12-9-19-38-24-28)34(42)26-10-5-3-6-11-26/h3-8,10-11,13-16,22,28,30,33,38H,9,12,17-21,23-24H2,1-2H3
InChIKeySZDNEXCHWBMEQU-UHFFFAOYSA-N
MW606.64 g/mol
LogP7.39
Rot. Bonds9

About N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-3-ylbutyl]-4-phenylpiperidin-4-yl]-N-methylacetamide

N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-3-ylbutyl]-4-phenylpiperidin-4-yl]-N-methylacetamide (PubChem CID 67565720) has the molecular formula C35H41Cl2N3O2 and a molecular weight of 606.64 g/mol. Its IUPAC name is N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-3-ylbutyl]-4-phenylpiperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-3-ylbutyl]-4-phenylpiperidin-4-yl]-N-methylacetamide
PubChem CID67565720
Molecular FormulaC35H41Cl2N3O2
Molecular Weight606.64 g/mol
Exact Mass605.26
IUPAC NameN-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-3-ylbutyl]-4-phenylpiperidin-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1(c2ccccc2)CCN(C(CC(C(=O)c2ccccc2)C2CCCNC2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C35H41Cl2N3O2/c1-25(41)39(2)35(29-13-7-4-8-14-29)17-20-40(21-18-35)33(27-15-16-31(36)32(37)22-27)23-30(28-12-9-19-38-24-28)34(42)26-10-5-3-6-11-26/h3-8,10-11,13-16,22,28,30,33,38H,9,12,17-21,23-24H2,1-2H3
InChIKeySZDNEXCHWBMEQU-UHFFFAOYSA-N
XLogP7.39
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-3-ylbutyl]-4-phenylpiperidin-4-yl]-N-methylacetamide?
The IUPAC name of N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-3-ylbutyl]-4-phenylpiperidin-4-yl]-N-methylacetamide (CID 67565720) is N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-3-ylbutyl]-4-phenylpiperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-3-ylbutyl]-4-phenylpiperidin-4-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-3-ylbutyl]-4-phenylpiperidin-4-yl]-N-methylacetamide is CC(=O)N(C)C1(c2ccccc2)CCN(C(CC(C(=O)c2ccccc2)C2CCCNC2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-3-ylbutyl]-4-phenylpiperidin-4-yl]-N-methylacetamide?
The InChIKey is SZDNEXCHWBMEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41Cl2N3O2/c1-25(41)39(2)35(29-13-7-4-8-14-29)17-20-40(21-18-35)33(27-15-16-31(36)32(37)22-27)23-30(28-12-9-19-38-24-28)34(42)26-10-5-3-6-11-26/h3-8,10-11,13-16,22,28,30,33,38H,9,12,17-21,23-24H2,1-2H3.
What are the key properties of N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-3-ylbutyl]-4-phenylpiperidin-4-yl]-N-methylacetamide?
N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-3-ylbutyl]-4-phenylpiperidin-4-yl]-N-methylacetamide has a molecular weight of 606.64 g/mol, XLogP of 7.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-3-ylbutyl]-4-phenylpiperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 67565720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).