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

C36H37Cl2N3O3S — CID 10919430

IUPAC3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-methoxy-N-methylnaphthalene-1-carboxamide
SMILESCOc1ccc2c(C(=O)N(C)C[C@@H](CCN3CCC(c4ccccc4[S@](C)=O)CC3)c3ccc(Cl)c(Cl)c3)cc(C#N)cc2c1
InChIInChI=1S/C36H37Cl2N3O3S/c1-40(36(42)32-19-24(22-39)18-28-20-29(44-2)9-10-30(28)32)23-27(26-8-11-33(37)34(38)21-26)14-17-41-15-12-25(13-16-41)31-6-4-5-7-35(31)45(3)43/h4-11,18-21,25,27H,12-17,23H2,1-3H3/t27-,45+/m1/s1
InChIKeyWZLOJPYJNHNCHL-GCDXOJGYSA-N
MW662.68 g/mol
LogP7.89
Rot. Bonds10

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

3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-methoxy-N-methylnaphthalene-1-carboxamide (PubChem CID 10919430) has the molecular formula C36H37Cl2N3O3S and a molecular weight of 662.68 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-methoxy-N-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-methoxy-N-methylnaphthalene-1-carboxamide
PubChem CID10919430
Molecular FormulaC36H37Cl2N3O3S
Molecular Weight662.68 g/mol
Exact Mass661.19
IUPAC Name3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-methoxy-N-methylnaphthalene-1-carboxamide
SMILESCOc1ccc2c(C(=O)N(C)C[C@@H](CCN3CCC(c4ccccc4[S@](C)=O)CC3)c3ccc(Cl)c(Cl)c3)cc(C#N)cc2c1
InChIInChI=1S/C36H37Cl2N3O3S/c1-40(36(42)32-19-24(22-39)18-28-20-29(44-2)9-10-30(28)32)23-27(26-8-11-33(37)34(38)21-26)14-17-41-15-12-25(13-16-41)31-6-4-5-7-35(31)45(3)43/h4-11,18-21,25,27H,12-17,23H2,1-3H3/t27-,45+/m1/s1
InChIKeyWZLOJPYJNHNCHL-GCDXOJGYSA-N
XLogP7.89
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.68
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-methoxy-N-methylnaphthalene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-methoxy-N-methylnaphthalene-1-carboxamide?
The IUPAC name of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-methoxy-N-methylnaphthalene-1-carboxamide (CID 10919430) is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-methoxy-N-methylnaphthalene-1-carboxamide.
What is the SMILES notation for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-methoxy-N-methylnaphthalene-1-carboxamide?
The canonical SMILES for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-methoxy-N-methylnaphthalene-1-carboxamide is COc1ccc2c(C(=O)N(C)C[C@@H](CCN3CCC(c4ccccc4[S@](C)=O)CC3)c3ccc(Cl)c(Cl)c3)cc(C#N)cc2c1.
What is the InChIKey of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-methoxy-N-methylnaphthalene-1-carboxamide?
The InChIKey is WZLOJPYJNHNCHL-GCDXOJGYSA-N. The full InChI is InChI=1S/C36H37Cl2N3O3S/c1-40(36(42)32-19-24(22-39)18-28-20-29(44-2)9-10-30(28)32)23-27(26-8-11-33(37)34(38)21-26)14-17-41-15-12-25(13-16-41)31-6-4-5-7-35(31)45(3)43/h4-11,18-21,25,27H,12-17,23H2,1-3H3/t27-,45+/m1/s1.
What are the key properties of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-methoxy-N-methylnaphthalene-1-carboxamide?
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-methoxy-N-methylnaphthalene-1-carboxamide has a molecular weight of 662.68 g/mol, XLogP of 7.89, 10 rotatable bonds, 0 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-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-methoxy-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 10919430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).