3-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide

C13H15ClF3N3O — CID 66484887

IUPAC3-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide
SMILESO=C(NCC1CCN(CC(F)(F)F)C1)c1ccncc1Cl
InChIInChI=1S/C13H15ClF3N3O/c14-11-6-18-3-1-10(11)12(21)19-5-9-2-4-20(7-9)8-13(15,16)17/h1,3,6,9H,2,4-5,7-8H2,(H,19,21)
InChIKeyVESSSUBSUUHWCP-UHFFFAOYSA-N
MW321.73 g/mol
LogP2.35
Rot. Bonds4

About 3-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide

3-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide (PubChem CID 66484887) has the molecular formula C13H15ClF3N3O and a molecular weight of 321.73 g/mol. Its IUPAC name is 3-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide
PubChem CID66484887
Molecular FormulaC13H15ClF3N3O
Molecular Weight321.73 g/mol
Exact Mass321.09
IUPAC Name3-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide
SMILESO=C(NCC1CCN(CC(F)(F)F)C1)c1ccncc1Cl
InChIInChI=1S/C13H15ClF3N3O/c14-11-6-18-3-1-10(11)12(21)19-5-9-2-4-20(7-9)8-13(15,16)17/h1,3,6,9H,2,4-5,7-8H2,(H,19,21)
InChIKeyVESSSUBSUUHWCP-UHFFFAOYSA-N
XLogP2.35
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 81229419
2-fluoro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 107358771
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
CID 61245229
3-chloro-N-[(4-hydroxycyclohexyl)methyl]pyridine-4-carboxamide
CID 106123323
N-[(4-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide
CID 106134901
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1H-benzimidazole-4-carboxamide
CID 139011822
3-chloro-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide
CID 124607965
3-chloro-N-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide
CID 80564619
3-chloro-N-[(3-chlorocyclohexyl)methyl]pyridine-4-carboxamide
CID 106132458
N-[[1-(4-aminopyrimidin-2-yl)piperidin-3-yl]methyl]-3-chloropyridine-4-carboxamide
CID 131891940
2-phenyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazole-3-carboxamide
CID 139006521
6-(dimethylamino)-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 95591144

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of 3-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide (CID 66484887) is 3-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 3-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide is O=C(NCC1CCN(CC(F)(F)F)C1)c1ccncc1Cl.
What is the InChIKey of 3-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide?
The InChIKey is VESSSUBSUUHWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O/c14-11-6-18-3-1-10(11)12(21)19-5-9-2-4-20(7-9)8-13(15,16)17/h1,3,6,9H,2,4-5,7-8H2,(H,19,21).
What are the key properties of 3-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide?
3-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide has a molecular weight of 321.73 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 66484887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).