N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide

C19H16ClF3N4OS — CID 24611053

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(NCCSc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C19H16ClF3N4OS/c20-16-10-15(19(21,22)23)11-25-18(16)29-9-7-24-17(28)14-4-2-13(3-5-14)12-27-8-1-6-26-27/h1-6,8,10-11H,7,9,12H2,(H,24,28)
InChIKeySAENLCOMRFGXSN-UHFFFAOYSA-N
MW440.88 g/mol
LogP4.52
Rot. Bonds7

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide (PubChem CID 24611053) has the molecular formula C19H16ClF3N4OS and a molecular weight of 440.88 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide
PubChem CID24611053
Molecular FormulaC19H16ClF3N4OS
Molecular Weight440.88 g/mol
Exact Mass440.07
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(NCCSc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C19H16ClF3N4OS/c20-16-10-15(19(21,22)23)11-25-18(16)29-9-7-24-17(28)14-4-2-13(3-5-14)12-27-8-1-6-26-27/h1-6,8,10-11H,7,9,12H2,(H,24,28)
InChIKeySAENLCOMRFGXSN-UHFFFAOYSA-N
XLogP4.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]thiophene-3-carboxamide
CID 24516606
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4851947
4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-methoxybenzamide
CID 24603721
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24674364
3-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propanamide
CID 18279491
N-(3-hydroxybutyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 111429261
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(3-methylphenoxy)propanamide
CID 16579332
N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 95741014
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55488337
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 24611052
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 2100490
4-(pyrazol-1-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 18136267

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide (CID 24611053) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide is O=C(NCCSc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cn2cccn2)cc1.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is SAENLCOMRFGXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4OS/c20-16-10-15(19(21,22)23)11-25-18(16)29-9-7-24-17(28)14-4-2-13(3-5-14)12-27-8-1-6-26-27/h1-6,8,10-11H,7,9,12H2,(H,24,28).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 440.88 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 24611053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).