3-cyano-N-[(2R)-2-(3,4-dichlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2-methoxy-N-methylnaphthalene-1-carboxamide

C25H20Cl2F3N3O3 — CID 10143528

IUPAC3-cyano-N-[(2R)-2-(3,4-dichlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
SMILESCOc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CNC(=O)C(F)(F)F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H20Cl2F3N3O3/c1-33(23(34)21-18-6-4-3-5-15(18)9-16(11-31)22(21)36-2)13-17(12-32-24(35)25(28,29)30)14-7-8-19(26)20(27)10-14/h3-10,17H,12-13H2,1-2H3,(H,32,35)/t17-/m1/s1
InChIKeyNJKDMHQHVYCCPW-QGZVFWFLSA-N
MW538.35 g/mol
LogP5.56
Rot. Bonds7

About 3-cyano-N-[(2R)-2-(3,4-dichlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2-methoxy-N-methylnaphthalene-1-carboxamide

3-cyano-N-[(2R)-2-(3,4-dichlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2-methoxy-N-methylnaphthalene-1-carboxamide (PubChem CID 10143528) has the molecular formula C25H20Cl2F3N3O3 and a molecular weight of 538.35 g/mol. Its IUPAC name is 3-cyano-N-[(2R)-2-(3,4-dichlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2-methoxy-N-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[(2R)-2-(3,4-dichlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
PubChem CID10143528
Molecular FormulaC25H20Cl2F3N3O3
Molecular Weight538.35 g/mol
Exact Mass537.08
IUPAC Name3-cyano-N-[(2R)-2-(3,4-dichlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
SMILESCOc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CNC(=O)C(F)(F)F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H20Cl2F3N3O3/c1-33(23(34)21-18-6-4-3-5-15(18)9-16(11-31)22(21)36-2)13-17(12-32-24(35)25(28,29)30)14-7-8-19(26)20(27)10-14/h3-10,17H,12-13H2,1-2H3,(H,32,35)/t17-/m1/s1
InChIKeyNJKDMHQHVYCCPW-QGZVFWFLSA-N
XLogP5.56
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.35
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
CID 9852904
3-Hydroxy-7-methoxy-naphthalene-2-carboxylic acid 4-chloro-benzylamide
CID 481502
3-Methoxy-naphthalene-2-carboxylic acid 4-chloro-benzylamide
CID 481491
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 11061169
1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxo-1,3-diazinan-1-yl)piperidine-4-carboxamide
CID 10930422
1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
CID 10941493
1-[(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(3-oxomorpholin-4-yl)piperidine-4-carboxamide
CID 10952529
1-[4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
CID 18344858
3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-(2-methylsulfinylphenyl)piperidin-1-yl]butyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide
CID 21031189
3-cyano-N-[2-(3,4-dichlorophenyl)-4-morpholin-4-ylbutyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 9871528
3-cyano-N-[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-2-methoxy-N-methylnaphthalene-1-carboxamide
CID 9891482
1-N-Methyl-4-(3,4-dichlorophenyl)-4-(3-(3-cyano-2-methoxynaphth-1-yl)-(3-oxo-2-N-methyl-2-azaprop-1-yl))piperidine
CID 44215916

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2R)-2-(3,4-dichlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2-methoxy-N-methylnaphthalene-1-carboxamide?
The IUPAC name of 3-cyano-N-[(2R)-2-(3,4-dichlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2-methoxy-N-methylnaphthalene-1-carboxamide (CID 10143528) is 3-cyano-N-[(2R)-2-(3,4-dichlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2-methoxy-N-methylnaphthalene-1-carboxamide.
What is the SMILES notation for 3-cyano-N-[(2R)-2-(3,4-dichlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2-methoxy-N-methylnaphthalene-1-carboxamide?
The canonical SMILES for 3-cyano-N-[(2R)-2-(3,4-dichlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2-methoxy-N-methylnaphthalene-1-carboxamide is COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CNC(=O)C(F)(F)F)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-cyano-N-[(2R)-2-(3,4-dichlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2-methoxy-N-methylnaphthalene-1-carboxamide?
The InChIKey is NJKDMHQHVYCCPW-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H20Cl2F3N3O3/c1-33(23(34)21-18-6-4-3-5-15(18)9-16(11-31)22(21)36-2)13-17(12-32-24(35)25(28,29)30)14-7-8-19(26)20(27)10-14/h3-10,17H,12-13H2,1-2H3,(H,32,35)/t17-/m1/s1.
What are the key properties of 3-cyano-N-[(2R)-2-(3,4-dichlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2-methoxy-N-methylnaphthalene-1-carboxamide?
3-cyano-N-[(2R)-2-(3,4-dichlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2-methoxy-N-methylnaphthalene-1-carboxamide has a molecular weight of 538.35 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2R)-2-(3,4-dichlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propyl]-2-methoxy-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 10143528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).