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

C35H35Cl2N3O3S — CID 10985132

IUPAC3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CCC(c2ccc(O)cc2S(C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12
InChIInChI=1S/C35H35Cl2N3O3S/c1-39(35(42)31-18-23(21-38)17-26-5-3-4-6-29(26)31)22-27(25-7-10-32(36)33(37)19-25)13-16-40-14-11-24(12-15-40)30-9-8-28(41)20-34(30)44(2)43/h3-10,17-20,24,27,41H,11-16,22H2,1-2H3/t27-,44?/m1/s1
InChIKeyXAMIAUFGVKHFQZ-OCADTDOJSA-N
MW648.66 g/mol
LogP7.59
Rot. Bonds9

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

3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (PubChem CID 10985132) has the molecular formula C35H35Cl2N3O3S and a molecular weight of 648.66 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
PubChem CID10985132
Molecular FormulaC35H35Cl2N3O3S
Molecular Weight648.66 g/mol
Exact Mass647.18
IUPAC Name3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CCC(c2ccc(O)cc2S(C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12
InChIInChI=1S/C35H35Cl2N3O3S/c1-39(35(42)31-18-23(21-38)17-26-5-3-4-6-29(26)31)22-27(25-7-10-32(36)33(37)19-25)13-16-40-14-11-24(12-15-40)30-9-8-28(41)20-34(30)44(2)43/h3-10,17-20,24,27,41H,11-16,22H2,1-2H3/t27-,44?/m1/s1
InChIKeyXAMIAUFGVKHFQZ-OCADTDOJSA-N
XLogP7.59
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.66
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The IUPAC name of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (CID 10985132) is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.
What is the SMILES notation for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The canonical SMILES for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is CN(C[C@@H](CCN1CCC(c2ccc(O)cc2S(C)=O)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-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The InChIKey is XAMIAUFGVKHFQZ-OCADTDOJSA-N. The full InChI is InChI=1S/C35H35Cl2N3O3S/c1-39(35(42)31-18-23(21-38)17-26-5-3-4-6-29(26)31)22-27(25-7-10-32(36)33(37)19-25)13-16-40-14-11-24(12-15-40)30-9-8-28(41)20-34(30)44(2)43/h3-10,17-20,24,27,41H,11-16,22H2,1-2H3/t27-,44?/m1/s1.
What are the key properties of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide has a molecular weight of 648.66 g/mol, XLogP of 7.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 10985132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).