N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-pentylsulfinylpyridine-3-carboxamide

C19H21ClF3N3O2S — CID 10253067

IUPACN-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-pentylsulfinylpyridine-3-carboxamide
SMILESCCCCCS(=O)c1ncccc1C(=O)NCCc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H21ClF3N3O2S/c1-2-3-4-10-29(28)18-14(6-5-8-25-18)17(27)24-9-7-16-15(20)11-13(12-26-16)19(21,22)23/h5-6,8,11-12H,2-4,7,9-10H2,1H3,(H,24,27)
InChIKeyDSMSVSUNYOWTNN-UHFFFAOYSA-N
MW447.91 g/mol
LogP4.42
Rot. Bonds9

About N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-pentylsulfinylpyridine-3-carboxamide

N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-pentylsulfinylpyridine-3-carboxamide (PubChem CID 10253067) has the molecular formula C19H21ClF3N3O2S and a molecular weight of 447.91 g/mol. Its IUPAC name is N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-pentylsulfinylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-pentylsulfinylpyridine-3-carboxamide
PubChem CID10253067
Molecular FormulaC19H21ClF3N3O2S
Molecular Weight447.91 g/mol
Exact Mass447.10
IUPAC NameN-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-pentylsulfinylpyridine-3-carboxamide
SMILESCCCCCS(=O)c1ncccc1C(=O)NCCc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H21ClF3N3O2S/c1-2-3-4-10-29(28)18-14(6-5-8-25-18)17(27)24-9-7-16-15(20)11-13(12-26-16)19(21,22)23/h5-6,8,11-12H,2-4,7,9-10H2,1H3,(H,24,27)
InChIKeyDSMSVSUNYOWTNN-UHFFFAOYSA-N
XLogP4.42
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.91
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]acetamide
CID 53405659
2-butyl-3-chloro-5-(trifluoromethyl)pyridine
CID 68842183
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-[[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetyl]amino]propyl]acetamide
CID 3759280
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(trifluoromethyl)benzamide
CID 27888731
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-iodobenzamide
CID 26373720
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-2-ylmethyl)acetamide
CID 1491777
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethylazanium chloride
CID 22637222
2,4-dichloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide
CID 22027356
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-iodobenzamide
CID 74767005
3-chloro-N-[2-(1,2-oxazol-3-yl)ethyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 138026736
2-acetamido-N-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propyl]-6-methylpyridine-4-carboxamide
CID 142503861
2-(pentylcarbamoyl)pyridine-3-carboxylic acid
CID 63614748

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-pentylsulfinylpyridine-3-carboxamide?
The IUPAC name of N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-pentylsulfinylpyridine-3-carboxamide (CID 10253067) is N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-pentylsulfinylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-pentylsulfinylpyridine-3-carboxamide?
The canonical SMILES for N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-pentylsulfinylpyridine-3-carboxamide is CCCCCS(=O)c1ncccc1C(=O)NCCc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-pentylsulfinylpyridine-3-carboxamide?
The InChIKey is DSMSVSUNYOWTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O2S/c1-2-3-4-10-29(28)18-14(6-5-8-25-18)17(27)24-9-7-16-15(20)11-13(12-26-16)19(21,22)23/h5-6,8,11-12H,2-4,7,9-10H2,1H3,(H,24,27).
What are the key properties of N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-pentylsulfinylpyridine-3-carboxamide?
N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-pentylsulfinylpyridine-3-carboxamide has a molecular weight of 447.91 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-pentylsulfinylpyridine-3-carboxamide is sourced from PubChem (CID 10253067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).