3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-fluoro-6-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide

C35H34Cl2FN3O2S — CID 10886820

IUPAC3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-fluoro-6-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CCC(c2c(F)cccc2S(C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12
InChIInChI=1S/C35H34Cl2FN3O2S/c1-40(35(42)29-19-23(21-39)18-26-6-3-4-7-28(26)29)22-27(25-10-11-30(36)31(37)20-25)14-17-41-15-12-24(13-16-41)34-32(38)8-5-9-33(34)44(2)43/h3-11,18-20,24,27H,12-17,22H2,1-2H3/t27-,44?/m1/s1
InChIKeyCYODUILFLGQJTM-OCADTDOJSA-N
MW650.65 g/mol
LogP8.02
Rot. Bonds9

About 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-fluoro-6-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide

3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-fluoro-6-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (PubChem CID 10886820) has the molecular formula C35H34Cl2FN3O2S and a molecular weight of 650.65 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-fluoro-6-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-fluoro-6-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
PubChem CID10886820
Molecular FormulaC35H34Cl2FN3O2S
Molecular Weight650.65 g/mol
Exact Mass649.17
IUPAC Name3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-fluoro-6-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CCC(c2c(F)cccc2S(C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12
InChIInChI=1S/C35H34Cl2FN3O2S/c1-40(35(42)29-19-23(21-39)18-26-6-3-4-7-28(26)29)22-27(25-10-11-30(36)31(37)20-25)14-17-41-15-12-24(13-16-41)34-32(38)8-5-9-33(34)44(2)43/h3-11,18-20,24,27H,12-17,22H2,1-2H3/t27-,44?/m1/s1
InChIKeyCYODUILFLGQJTM-OCADTDOJSA-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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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-fluoro-6-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The IUPAC name of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-fluoro-6-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (CID 10886820) is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-fluoro-6-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-(2-fluoro-6-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The canonical SMILES for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-fluoro-6-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is CN(C[C@@H](CCN1CCC(c2c(F)cccc2S(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-(2-fluoro-6-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The InChIKey is CYODUILFLGQJTM-OCADTDOJSA-N. The full InChI is InChI=1S/C35H34Cl2FN3O2S/c1-40(35(42)29-19-23(21-39)18-26-6-3-4-7-28(26)29)22-27(25-10-11-30(36)31(37)20-25)14-17-41-15-12-24(13-16-41)34-32(38)8-5-9-33(34)44(2)43/h3-11,18-20,24,27H,12-17,22H2,1-2H3/t27-,44?/m1/s1.
What are the key properties of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-fluoro-6-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-fluoro-6-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-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-fluoro-6-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 10886820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).