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

C36H37Cl2N3O2S — CID 10985122

IUPAC3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N,4-dimethylnaphthalene-1-carboxamide
SMILESCc1c(C#N)cc(C(=O)N(C)C[C@@H](CCN2CCC(c3ccccc3[S@](C)=O)CC2)c2ccc(Cl)c(Cl)c2)c2ccccc12
InChIInChI=1S/C36H37Cl2N3O2S/c1-24-28(22-39)20-32(31-10-5-4-8-29(24)31)36(42)40(2)23-27(26-12-13-33(37)34(38)21-26)16-19-41-17-14-25(15-18-41)30-9-6-7-11-35(30)44(3)43/h4-13,20-21,25,27H,14-19,23H2,1-3H3/t27-,44+/m1/s1
InChIKeyABEPYVCMQFJYQF-WWUDGXSDSA-N
MW646.68 g/mol
LogP8.19
Rot. Bonds9

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

3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N,4-dimethylnaphthalene-1-carboxamide (PubChem CID 10985122) has the molecular formula C36H37Cl2N3O2S and a molecular weight of 646.68 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N,4-dimethylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N,4-dimethylnaphthalene-1-carboxamide
PubChem CID10985122
Molecular FormulaC36H37Cl2N3O2S
Molecular Weight646.68 g/mol
Exact Mass645.20
IUPAC Name3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N,4-dimethylnaphthalene-1-carboxamide
SMILESCc1c(C#N)cc(C(=O)N(C)C[C@@H](CCN2CCC(c3ccccc3[S@](C)=O)CC2)c2ccc(Cl)c(Cl)c2)c2ccccc12
InChIInChI=1S/C36H37Cl2N3O2S/c1-24-28(22-39)20-32(31-10-5-4-8-29(24)31)36(42)40(2)23-27(26-12-13-33(37)34(38)21-26)16-19-41-17-14-25(15-18-41)30-9-6-7-11-35(30)44(3)43/h4-13,20-21,25,27H,14-19,23H2,1-3H3/t27-,44+/m1/s1
InChIKeyABEPYVCMQFJYQF-WWUDGXSDSA-N
XLogP8.19
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.68
LogP ≤ 58.19
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-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N,4-dimethylnaphthalene-1-carboxamide?
The IUPAC name of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N,4-dimethylnaphthalene-1-carboxamide (CID 10985122) is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N,4-dimethylnaphthalene-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]-N,4-dimethylnaphthalene-1-carboxamide?
The canonical SMILES for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N,4-dimethylnaphthalene-1-carboxamide is Cc1c(C#N)cc(C(=O)N(C)C[C@@H](CCN2CCC(c3ccccc3[S@](C)=O)CC2)c2ccc(Cl)c(Cl)c2)c2ccccc12.
What is the InChIKey of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N,4-dimethylnaphthalene-1-carboxamide?
The InChIKey is ABEPYVCMQFJYQF-WWUDGXSDSA-N. The full InChI is InChI=1S/C36H37Cl2N3O2S/c1-24-28(22-39)20-32(31-10-5-4-8-29(24)31)36(42)40(2)23-27(26-12-13-33(37)34(38)21-26)16-19-41-17-14-25(15-18-41)30-9-6-7-11-35(30)44(3)43/h4-13,20-21,25,27H,14-19,23H2,1-3H3/t27-,44+/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]-N,4-dimethylnaphthalene-1-carboxamide?
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N,4-dimethylnaphthalene-1-carboxamide has a molecular weight of 646.68 g/mol, XLogP of 8.19, 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-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N,4-dimethylnaphthalene-1-carboxamide is sourced from PubChem (CID 10985122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).