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

C37H36Cl2F3N3O3S — CID 10212411

IUPAC3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide
SMILESCOc1c(C#N)cc2ccccc2c1C(=O)N(CC(CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)CC(F)(F)F
InChIInChI=1S/C37H36Cl2F3N3O3S/c1-48-35-28(21-43)19-26-7-3-4-9-30(26)34(35)36(46)45(23-37(40,41)42)22-27(25-11-12-31(38)32(39)20-25)15-18-44-16-13-24(14-17-44)29-8-5-6-10-33(29)49(2)47/h3-12,19-20,24,27H,13-18,22-23H2,1-2H3/t27?,49-/m0/s1
InChIKeyWROHKYOYMJPOBC-IWMDOPTASA-N
MW730.68 g/mol
LogP8.82
Rot. Bonds11

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

3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide (PubChem CID 10212411) has the molecular formula C37H36Cl2F3N3O3S and a molecular weight of 730.68 g/mol. Its IUPAC name is 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide
PubChem CID10212411
Molecular FormulaC37H36Cl2F3N3O3S
Molecular Weight730.68 g/mol
Exact Mass729.18
IUPAC Name3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide
SMILESCOc1c(C#N)cc2ccccc2c1C(=O)N(CC(CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)CC(F)(F)F
InChIInChI=1S/C37H36Cl2F3N3O3S/c1-48-35-28(21-43)19-26-7-3-4-9-30(26)34(35)36(46)45(23-37(40,41)42)22-27(25-11-12-31(38)32(39)20-25)15-18-44-16-13-24(14-17-44)29-8-5-6-10-33(29)49(2)47/h3-12,19-20,24,27H,13-18,22-23H2,1-2H3/t27?,49-/m0/s1
InChIKeyWROHKYOYMJPOBC-IWMDOPTASA-N
XLogP8.82
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.68
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Cyano-2-methoxy-naphthalene-1-carboxylic acid {2-(3,4-dichloro-phenyl)-4-[4-(2-methanesulfinyl-phenyl)-piperidin-1-yl]-butyl}-methyl-amide
CID 9809876
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 9961315
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
methyl 4-[1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-3-methylsulfinylbenzoate
CID 11039856
N-[(2S)-4-[4-[4-bromo-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 10887143
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-methoxy-N-methylnaphthalene-1-carboxamide
CID 10919430
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 10952513
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(4-hydroxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 10985132
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-6-hydroxy-N-methylnaphthalene-1-carboxamide
CID 11017711
N-[(2S)-4-[4-(4-carbamoyl-2-methylsulfinylphenyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 11104483
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-3-methoxy-N-methylnaphthalene-1-carboxamide
CID 44326745
3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(4-methoxy-2-methylsulfinylphenyl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 9895990

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide?
The IUPAC name of 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide (CID 10212411) is 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide.
What is the SMILES notation for 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide?
The canonical SMILES for 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide is COc1c(C#N)cc2ccccc2c1C(=O)N(CC(CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)CC(F)(F)F.
What is the InChIKey of 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide?
The InChIKey is WROHKYOYMJPOBC-IWMDOPTASA-N. The full InChI is InChI=1S/C37H36Cl2F3N3O3S/c1-48-35-28(21-43)19-26-7-3-4-9-30(26)34(35)36(46)45(23-37(40,41)42)22-27(25-11-12-31(38)32(39)20-25)15-18-44-16-13-24(14-17-44)29-8-5-6-10-33(29)49(2)47/h3-12,19-20,24,27H,13-18,22-23H2,1-2H3/t27?,49-/m0/s1.
What are the key properties of 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide?
3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide has a molecular weight of 730.68 g/mol, XLogP of 8.82, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide is sourced from PubChem (CID 10212411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).