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

C38H41Cl2N3O2S — CID 11227685

IUPAC3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-propylnaphthalene-1-carboxamide
SMILESCCCc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C38H41Cl2N3O2S/c1-4-9-32-30(24-41)22-28-10-5-6-12-33(28)37(32)38(44)42(2)25-29(27-14-15-34(39)35(40)23-27)18-21-43-19-16-26(17-20-43)31-11-7-8-13-36(31)46(3)45/h5-8,10-15,22-23,26,29H,4,9,16-21,25H2,1-3H3/t29-,46+/m1/s1
InChIKeyDAUFYGNQIBAVIT-RTCKRUSPSA-N
MW674.74 g/mol
LogP8.83
Rot. Bonds11

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

3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-propylnaphthalene-1-carboxamide (PubChem CID 11227685) has the molecular formula C38H41Cl2N3O2S and a molecular weight of 674.74 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-propylnaphthalene-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-propylnaphthalene-1-carboxamide
PubChem CID11227685
Molecular FormulaC38H41Cl2N3O2S
Molecular Weight674.74 g/mol
Exact Mass673.23
IUPAC Name3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-propylnaphthalene-1-carboxamide
SMILESCCCc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C38H41Cl2N3O2S/c1-4-9-32-30(24-41)22-28-10-5-6-12-33(28)37(32)38(44)42(2)25-29(27-14-15-34(39)35(40)23-27)18-21-43-19-16-26(17-20-43)31-11-7-8-13-36(31)46(3)45/h5-8,10-15,22-23,26,29H,4,9,16-21,25H2,1-3H3/t29-,46+/m1/s1
InChIKeyDAUFYGNQIBAVIT-RTCKRUSPSA-N
XLogP8.83
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.74
LogP ≤ 58.83
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-propylnaphthalene-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-propylnaphthalene-1-carboxamide (CID 11227685) is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-propylnaphthalene-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-propylnaphthalene-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-propylnaphthalene-1-carboxamide is CCCc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1.
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-propylnaphthalene-1-carboxamide?
The InChIKey is DAUFYGNQIBAVIT-RTCKRUSPSA-N. The full InChI is InChI=1S/C38H41Cl2N3O2S/c1-4-9-32-30(24-41)22-28-10-5-6-12-33(28)37(32)38(44)42(2)25-29(27-14-15-34(39)35(40)23-27)18-21-43-19-16-26(17-20-43)31-11-7-8-13-36(31)46(3)45/h5-8,10-15,22-23,26,29H,4,9,16-21,25H2,1-3H3/t29-,46+/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-propylnaphthalene-1-carboxamide?
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methyl-2-propylnaphthalene-1-carboxamide has a molecular weight of 674.74 g/mol, XLogP of 8.83, 11 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-propylnaphthalene-1-carboxamide is sourced from PubChem (CID 11227685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).