N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylnaphthalene-1-carboxamide

C32H33Cl2N3O — CID 73354843

IUPACN-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylnaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12
InChIInChI=1S/C32H33Cl2N3O/c1-36(32(38)28-10-6-8-23-7-2-3-9-27(23)28)22-26(25-12-13-29(33)30(34)21-25)16-20-37-18-14-24(15-19-37)31-11-4-5-17-35-31/h2-13,17,21,24,26H,14-16,18-20,22H2,1H3/t26-/m1/s1
InChIKeyAZHLOHIURWDRGI-AREMUKBSSA-N
MW546.54 g/mol
LogP7.67
Rot. Bonds8

About N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylnaphthalene-1-carboxamide

N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylnaphthalene-1-carboxamide (PubChem CID 73354843) has the molecular formula C32H33Cl2N3O and a molecular weight of 546.54 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylnaphthalene-1-carboxamide
PubChem CID73354843
Molecular FormulaC32H33Cl2N3O
Molecular Weight546.54 g/mol
Exact Mass545.20
IUPAC NameN-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylnaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12
InChIInChI=1S/C32H33Cl2N3O/c1-36(32(38)28-10-6-8-23-7-2-3-9-27(23)28)22-26(25-12-13-29(33)30(34)21-25)16-20-37-18-14-24(15-19-37)31-11-4-5-17-35-31/h2-13,17,21,24,26H,14-16,18-20,22H2,1H3/t26-/m1/s1
InChIKeyAZHLOHIURWDRGI-AREMUKBSSA-N
XLogP7.67
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.54
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylnaphthalene-1-carboxamide?
The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylnaphthalene-1-carboxamide (CID 73354843) is N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylnaphthalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylnaphthalene-1-carboxamide?
The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylnaphthalene-1-carboxamide is CN(C[C@@H](CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12.
What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylnaphthalene-1-carboxamide?
The InChIKey is AZHLOHIURWDRGI-AREMUKBSSA-N. The full InChI is InChI=1S/C32H33Cl2N3O/c1-36(32(38)28-10-6-8-23-7-2-3-9-27(23)28)22-26(25-12-13-29(33)30(34)21-25)16-20-37-18-14-24(15-19-37)31-11-4-5-17-35-31/h2-13,17,21,24,26H,14-16,18-20,22H2,1H3/t26-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylnaphthalene-1-carboxamide?
N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylnaphthalene-1-carboxamide has a molecular weight of 546.54 g/mol, XLogP of 7.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 73354843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).