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

C37H39Cl2N3O4S — CID 10876213

IUPAC3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
SMILESCOc1ccc(C2CCN(CC[C@H](CN(C)C(=O)c3c(OC)c(C#N)cc4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)c([S@](C)=O)c1
InChIInChI=1S/C37H39Cl2N3O4S/c1-41(37(43)35-31-8-6-5-7-26(31)19-28(22-40)36(35)46-3)23-27(25-9-12-32(38)33(39)20-25)15-18-42-16-13-24(14-17-42)30-11-10-29(45-2)21-34(30)47(4)44/h5-12,19-21,24,27H,13-18,23H2,1-4H3/t27-,47+/m1/s1
InChIKeyYKEYYEFFHXEBRT-HCRJBYBTSA-N
MW692.71 g/mol
LogP7.90
Rot. Bonds11

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

3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide (PubChem CID 10876213) has the molecular formula C37H39Cl2N3O4S and a molecular weight of 692.71 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
PubChem CID10876213
Molecular FormulaC37H39Cl2N3O4S
Molecular Weight692.71 g/mol
Exact Mass691.20
IUPAC Name3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
SMILESCOc1ccc(C2CCN(CC[C@H](CN(C)C(=O)c3c(OC)c(C#N)cc4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)c([S@](C)=O)c1
InChIInChI=1S/C37H39Cl2N3O4S/c1-41(37(43)35-31-8-6-5-7-26(31)19-28(22-40)36(35)46-3)23-27(25-9-12-32(38)33(39)20-25)15-18-42-16-13-24(14-17-42)30-11-10-29(45-2)21-34(30)47(4)44/h5-12,19-21,24,27H,13-18,23H2,1-4H3/t27-,47+/m1/s1
InChIKeyYKEYYEFFHXEBRT-HCRJBYBTSA-N
XLogP7.90
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.71
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide?
The IUPAC name of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide (CID 10876213) is 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide.
What is the SMILES notation for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide?
The canonical SMILES for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide is COc1ccc(C2CCN(CC[C@H](CN(C)C(=O)c3c(OC)c(C#N)cc4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)c([S@](C)=O)c1.
What is the InChIKey of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide?
The InChIKey is YKEYYEFFHXEBRT-HCRJBYBTSA-N. The full InChI is InChI=1S/C37H39Cl2N3O4S/c1-41(37(43)35-31-8-6-5-7-26(31)19-28(22-40)36(35)46-3)23-27(25-9-12-32(38)33(39)20-25)15-18-42-16-13-24(14-17-42)30-11-10-29(45-2)21-34(30)47(4)44/h5-12,19-21,24,27H,13-18,23H2,1-4H3/t27-,47+/m1/s1.
What are the key properties of 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide?
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide has a molecular weight of 692.71 g/mol, XLogP of 7.90, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 10876213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).