N-benzhydryl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide

C24H20F3N3OS — CID 41481217

IUPACN-benzhydryl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C24H20F3N3OS/c1-16-13-20(24(25,26)27)19(14-28)23(29-16)32-15-21(31)30(2)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-13,22H,15H2,1-2H3
InChIKeyQOHPPHBJWJKHCN-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.62
Rot. Bonds6

About N-benzhydryl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide

N-benzhydryl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide (PubChem CID 41481217) has the molecular formula C24H20F3N3OS and a molecular weight of 455.51 g/mol. Its IUPAC name is N-benzhydryl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide
PubChem CID41481217
Molecular FormulaC24H20F3N3OS
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC NameN-benzhydryl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C24H20F3N3OS/c1-16-13-20(24(25,26)27)19(14-28)23(29-16)32-15-21(31)30(2)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-13,22H,15H2,1-2H3
InChIKeyQOHPPHBJWJKHCN-UHFFFAOYSA-N
XLogP5.62
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methyl-N-phenylacetamide
CID 78794708
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 78797597
3-(N-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-2-methoxyanilino)propanamide
CID 43034460
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 55402738
2-(2-bromoprop-2-enylsulfanyl)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 52727902
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 46812431
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 55481697
2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 31713386
6-methyl-2-[(1-phenylpyrazol-4-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 112806512
2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide
CID 1230643
6-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 33301147
6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4547360

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-benzhydryl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide (CID 41481217) is N-benzhydryl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-benzhydryl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-benzhydryl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide is Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of N-benzhydryl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide?
The InChIKey is QOHPPHBJWJKHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3OS/c1-16-13-20(24(25,26)27)19(14-28)23(29-16)32-15-21(31)30(2)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-13,22H,15H2,1-2H3.
What are the key properties of N-benzhydryl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide?
N-benzhydryl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide has a molecular weight of 455.51 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 41481217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).