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

C41H39Cl2N3O2S — CID 11399838

IUPAC3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-phenylnaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1c(-c2ccccc2)c(C#N)cc2ccccc12
InChIInChI=1S/C41H39Cl2N3O2S/c1-45(41(47)40-35-14-7-6-12-31(35)24-33(26-44)39(40)29-10-4-3-5-11-29)27-32(30-16-17-36(42)37(43)25-30)20-23-46-21-18-28(19-22-46)34-13-8-9-15-38(34)49(2)48/h3-17,24-25,28,32H,18-23,27H2,1-2H3/t32-,49+/m1/s1
InChIKeyJGLJNFCHLBYJNG-ZSFUNLSLSA-N
MW708.76 g/mol
LogP9.55
Rot. Bonds10

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

3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-phenylnaphthalene-1-carboxamide (PubChem CID 11399838) has the molecular formula C41H39Cl2N3O2S and a molecular weight of 708.76 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-methyl-2-phenylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-phenylnaphthalene-1-carboxamide
PubChem CID11399838
Molecular FormulaC41H39Cl2N3O2S
Molecular Weight708.76 g/mol
Exact Mass707.21
IUPAC Name3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-phenylnaphthalene-1-carboxamide
SMILESCN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1c(-c2ccccc2)c(C#N)cc2ccccc12
InChIInChI=1S/C41H39Cl2N3O2S/c1-45(41(47)40-35-14-7-6-12-31(35)24-33(26-44)39(40)29-10-4-3-5-11-29)27-32(30-16-17-36(42)37(43)25-30)20-23-46-21-18-28(19-22-46)34-13-8-9-15-38(34)49(2)48/h3-17,24-25,28,32H,18-23,27H2,1-2H3/t32-,49+/m1/s1
InChIKeyJGLJNFCHLBYJNG-ZSFUNLSLSA-N
XLogP9.55
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.76
LogP ≤ 59.55
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-methyl-2-phenylnaphthalene-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-methyl-2-phenylnaphthalene-1-carboxamide (CID 11399838) is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-phenylnaphthalene-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-methyl-2-phenylnaphthalene-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-methyl-2-phenylnaphthalene-1-carboxamide is CN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1c(-c2ccccc2)c(C#N)cc2ccccc12.
What is the InChIKey of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-phenylnaphthalene-1-carboxamide?
The InChIKey is JGLJNFCHLBYJNG-ZSFUNLSLSA-N. The full InChI is InChI=1S/C41H39Cl2N3O2S/c1-45(41(47)40-35-14-7-6-12-31(35)24-33(26-44)39(40)29-10-4-3-5-11-29)27-32(30-16-17-36(42)37(43)25-30)20-23-46-21-18-28(19-22-46)34-13-8-9-15-38(34)49(2)48/h3-17,24-25,28,32H,18-23,27H2,1-2H3/t32-,49+/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-methyl-2-phenylnaphthalene-1-carboxamide?
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-phenylnaphthalene-1-carboxamide has a molecular weight of 708.76 g/mol, XLogP of 9.55, 10 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-methyl-2-phenylnaphthalene-1-carboxamide is sourced from PubChem (CID 11399838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).