3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide

C35H34Cl2FN3O2S — CID 22622403

IUPAC3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
SMILESCN(CC(CCN1CCC(c2ccc(S(C)=O)c(F)c2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12
InChIInChI=1S/C35H34Cl2FN3O2S/c1-40(35(42)30-18-23(21-39)17-27-5-3-4-6-29(27)30)22-28(25-7-9-31(36)32(37)19-25)13-16-41-14-11-24(12-15-41)26-8-10-34(44(2)43)33(38)20-26/h3-10,17-20,24,28H,11-16,22H2,1-2H3
InChIKeyWLEOVGFVXBBDNZ-UHFFFAOYSA-N
MW650.65 g/mol
LogP8.02
Rot. Bonds9

About 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide

3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (PubChem CID 22622403) has the molecular formula C35H34Cl2FN3O2S and a molecular weight of 650.65 g/mol. Its IUPAC name is 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
PubChem CID22622403
Molecular FormulaC35H34Cl2FN3O2S
Molecular Weight650.65 g/mol
Exact Mass649.17
IUPAC Name3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
SMILESCN(CC(CCN1CCC(c2ccc(S(C)=O)c(F)c2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12
InChIInChI=1S/C35H34Cl2FN3O2S/c1-40(35(42)30-18-23(21-39)17-27-5-3-4-6-29(27)30)22-28(25-7-9-31(36)32(37)19-25)13-16-41-14-11-24(12-15-41)26-8-10-34(44(2)43)33(38)20-26/h3-10,17-20,24,28H,11-16,22H2,1-2H3
InChIKeyWLEOVGFVXBBDNZ-UHFFFAOYSA-N
XLogP8.02
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.65
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(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-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 18715617
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 11478611
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-3-(trifluoromethyl)naphthalene-1-carboxamide
CID 57022793
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
methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-fluoro-2-[(R)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]amino]acetate
CID 163814919
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(3-hydroxypyrrolidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 11584809
N-(2-amino-2-oxoethyl)-3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]naphthalene-1-carboxamide
CID 58649605
1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24740020
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

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The IUPAC name of 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (CID 22622403) is 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.
What is the SMILES notation for 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The canonical SMILES for 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is CN(CC(CCN1CCC(c2ccc(S(C)=O)c(F)c2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12.
What is the InChIKey of 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The InChIKey is WLEOVGFVXBBDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34Cl2FN3O2S/c1-40(35(42)30-18-23(21-39)17-27-5-3-4-6-29(27)30)22-28(25-7-9-31(36)32(37)19-25)13-16-41-14-11-24(12-15-41)26-8-10-34(44(2)43)33(38)20-26/h3-10,17-20,24,28H,11-16,22H2,1-2H3.
What are the key properties of 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide has a molecular weight of 650.65 g/mol, XLogP of 8.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 22622403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).