3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide

C36H38Cl2N4O — CID 18715617

IUPAC3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CCC(c2ccccc2N(C)C)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12
InChIInChI=1S/C36H38Cl2N4O/c1-40(2)35-11-7-6-10-31(35)26-14-17-42(18-15-26)19-16-29(27-12-13-33(37)34(38)22-27)24-41(3)36(43)32-21-25(23-39)20-28-8-4-5-9-30(28)32/h4-13,20-22,26,29H,14-19,24H2,1-3H3/t29-/m1/s1
InChIKeyBVEYHWGWNKFYGH-GDLZYMKVSA-N
MW613.63 g/mol
LogP8.21
Rot. Bonds9

About 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide

3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (PubChem CID 18715617) has the molecular formula C36H38Cl2N4O and a molecular weight of 613.63 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
PubChem CID18715617
Molecular FormulaC36H38Cl2N4O
Molecular Weight613.63 g/mol
Exact Mass612.24
IUPAC Name3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CCC(c2ccccc2N(C)C)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12
InChIInChI=1S/C36H38Cl2N4O/c1-40(2)35-11-7-6-10-31(35)26-14-17-42(18-15-26)19-16-29(27-12-13-33(37)34(38)22-27)24-41(3)36(43)32-21-25(23-39)20-28-8-4-5-9-30(28)32/h4-13,20-22,26,29H,14-19,24H2,1-3H3/t29-/m1/s1
InChIKeyBVEYHWGWNKFYGH-GDLZYMKVSA-N
XLogP8.21
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.63
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(5-fluoro-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 11039555
methyl 4-[1-[(3S)-4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate
CID 11093690
3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 22622403
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(3-hydroxypyrrolidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 11584809
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 11478611
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methoxy-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 18715637
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 70157888
acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 68978682
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 73350333
1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24740020
acetaldehyde;acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;hydrate
CID 162015798
2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 4-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate
CID 22622414

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The IUPAC name of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (CID 18715617) is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.
What is the SMILES notation for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The canonical SMILES for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is CN(C[C@@H](CCN1CCC(c2ccccc2N(C)C)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12.
What is the InChIKey of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The InChIKey is BVEYHWGWNKFYGH-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H38Cl2N4O/c1-40(2)35-11-7-6-10-31(35)26-14-17-42(18-15-26)19-16-29(27-12-13-33(37)34(38)22-27)24-41(3)36(43)32-21-25(23-39)20-28-8-4-5-9-30(28)32/h4-13,20-22,26,29H,14-19,24H2,1-3H3/t29-/m1/s1.
What are the key properties of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide has a molecular weight of 613.63 g/mol, XLogP of 8.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 18715617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).