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

C36H34Cl2N4O2S — CID 11828460

IUPAC3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)c(C#N)c2ccccc12
InChIInChI=1S/C36H34Cl2N4O2S/c1-41(36(43)31-19-27(21-39)32(22-40)30-9-4-3-8-29(30)31)23-26(25-11-12-33(37)34(38)20-25)15-18-42-16-13-24(14-17-42)28-7-5-6-10-35(28)45(2)44/h3-12,19-20,24,26H,13-18,23H2,1-2H3/t26-,45+/m1/s1
InChIKeyITIBCWNNJDPPDF-AQSZECPKSA-N
MW657.67 g/mol
LogP7.75
Rot. Bonds9

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

3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (PubChem CID 11828460) has the molecular formula C36H34Cl2N4O2S and a molecular weight of 657.67 g/mol. Its IUPAC name is 3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
PubChem CID11828460
Molecular FormulaC36H34Cl2N4O2S
Molecular Weight657.67 g/mol
Exact Mass656.18
IUPAC Name3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)c(C#N)c2ccccc12
InChIInChI=1S/C36H34Cl2N4O2S/c1-41(36(43)31-19-27(21-39)32(22-40)30-9-4-3-8-29(30)31)23-26(25-11-12-33(37)34(38)20-25)15-18-42-16-13-24(14-17-42)28-7-5-6-10-35(28)45(2)44/h3-12,19-20,24,26H,13-18,23H2,1-2H3/t26-,45+/m1/s1
InChIKeyITIBCWNNJDPPDF-AQSZECPKSA-N
XLogP7.75
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.67
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The IUPAC name of 3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide (CID 11828460) is 3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide.
What is the SMILES notation for 3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The canonical SMILES for 3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is CN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)c(C#N)c2ccccc12.
What is the InChIKey of 3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
The InChIKey is ITIBCWNNJDPPDF-AQSZECPKSA-N. The full InChI is InChI=1S/C36H34Cl2N4O2S/c1-41(36(43)31-19-27(21-39)32(22-40)30-9-4-3-8-29(30)31)23-26(25-11-12-33(37)34(38)20-25)15-18-42-16-13-24(14-17-42)28-7-5-6-10-35(28)45(2)44/h3-12,19-20,24,26H,13-18,23H2,1-2H3/t26-,45+/m1/s1.
What are the key properties of 3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide?
3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide has a molecular weight of 657.67 g/mol, XLogP of 7.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dicyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 11828460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).