6-butylsulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide

C26H26F3N3O2S — CID 68797460

IUPAC6-butylsulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide
SMILESCCCCSC1=C(C#N)C(c2ccccc2C(F)(F)F)C(C(=O)Nc2ccccc2OC)=C(C)N1
InChIInChI=1S/C26H26F3N3O2S/c1-4-5-14-35-25-18(15-30)23(17-10-6-7-11-19(17)26(27,28)29)22(16(2)31-25)24(33)32-20-12-8-9-13-21(20)34-3/h6-13,23,31H,4-5,14H2,1-3H3,(H,32,33)
InChIKeyLWFPOOMSYQKRBH-UHFFFAOYSA-N
MW501.57 g/mol
LogP6.58
Rot. Bonds8

About 6-butylsulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide

6-butylsulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide (PubChem CID 68797460) has the molecular formula C26H26F3N3O2S and a molecular weight of 501.57 g/mol. Its IUPAC name is 6-butylsulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name6-butylsulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide
PubChem CID68797460
Molecular FormulaC26H26F3N3O2S
Molecular Weight501.57 g/mol
Exact Mass501.17
IUPAC Name6-butylsulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide
SMILESCCCCSC1=C(C#N)C(c2ccccc2C(F)(F)F)C(C(=O)Nc2ccccc2OC)=C(C)N1
InChIInChI=1S/C26H26F3N3O2S/c1-4-5-14-35-25-18(15-30)23(17-10-6-7-11-19(17)26(27,28)29)22(16(2)31-25)24(33)32-20-12-8-9-13-21(20)34-3/h6-13,23,31H,4-5,14H2,1-3H3,(H,32,33)
InChIKeyLWFPOOMSYQKRBH-UHFFFAOYSA-N
XLogP6.58
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-butylsulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 6-butylsulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide (CID 68797460) is 6-butylsulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 6-butylsulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 6-butylsulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide is CCCCSC1=C(C#N)C(c2ccccc2C(F)(F)F)C(C(=O)Nc2ccccc2OC)=C(C)N1.
What is the InChIKey of 6-butylsulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide?
The InChIKey is LWFPOOMSYQKRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O2S/c1-4-5-14-35-25-18(15-30)23(17-10-6-7-11-19(17)26(27,28)29)22(16(2)31-25)24(33)32-20-12-8-9-13-21(20)34-3/h6-13,23,31H,4-5,14H2,1-3H3,(H,32,33).
What are the key properties of 6-butylsulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide?
6-butylsulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide has a molecular weight of 501.57 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 68797460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).