2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyridine-3-carboxamide

C19H16F3N3OS — CID 162560419

IUPAC2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyridine-3-carboxamide
SMILESO=C(NC1=CC(C(F)(F)F)CC=C1)c1cccnc1SCc1ccncc1
InChIInChI=1S/C19H16F3N3OS/c20-19(21,22)14-3-1-4-15(11-14)25-17(26)16-5-2-8-24-18(16)27-12-13-6-9-23-10-7-13/h1-2,4-11,14H,3,12H2,(H,25,26)
InChIKeyBHLRMQODKNQBNO-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.52
Rot. Bonds5

About 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyridine-3-carboxamide

2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyridine-3-carboxamide (PubChem CID 162560419) has the molecular formula C19H16F3N3OS and a molecular weight of 391.42 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyridine-3-carboxamide
PubChem CID162560419
Molecular FormulaC19H16F3N3OS
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC Name2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyridine-3-carboxamide
SMILESO=C(NC1=CC(C(F)(F)F)CC=C1)c1cccnc1SCc1ccncc1
InChIInChI=1S/C19H16F3N3OS/c20-19(21,22)14-3-1-4-15(11-14)25-17(26)16-5-2-8-24-18(16)27-12-13-6-9-23-10-7-13/h1-2,4-11,14H,3,12H2,(H,25,26)
InChIKeyBHLRMQODKNQBNO-UHFFFAOYSA-N
XLogP4.52
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyridine-3-carboxamide
CID 23093814
N-(3-phenoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093756
N-(3-propan-2-yloxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093989
2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide
CID 55760593
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093729
2-[(2-amino-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 23151100
2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 11775583
2-[[3-(dimethylamino)-2-pyridinyl]methylsulfanyl]-N-pyridin-4-ylpyridine-3-carboxamide
CID 139694481
N-(5-acetamido-2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55917121
N-(2-adamantyl)-2-benzylsulfanylpyridine-3-carboxamide
CID 14499997
2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 60543467
2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 10458018

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyridine-3-carboxamide (CID 162560419) is 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyridine-3-carboxamide is O=C(NC1=CC(C(F)(F)F)CC=C1)c1cccnc1SCc1ccncc1.
What is the InChIKey of 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyridine-3-carboxamide?
The InChIKey is BHLRMQODKNQBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3OS/c20-19(21,22)14-3-1-4-15(11-14)25-17(26)16-5-2-8-24-18(16)27-12-13-6-9-23-10-7-13/h1-2,4-11,14H,3,12H2,(H,25,26).
What are the key properties of 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyridine-3-carboxamide?
2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyridine-3-carboxamide has a molecular weight of 391.42 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 162560419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).