2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile

C18H16ClF3N4 — CID 133407024

IUPAC2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCN1CCC(Nc2nc(C(F)(F)F)ccc2C#N)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClF3N4/c1-26-9-8-14(16(26)11-2-5-13(19)6-3-11)24-17-12(10-23)4-7-15(25-17)18(20,21)22/h2-7,14,16H,8-9H2,1H3,(H,24,25)
InChIKeyUGCCIXNQGUXJKT-UHFFFAOYSA-N
MW380.80 g/mol
LogP4.48
Rot. Bonds3

About 2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 133407024) has the molecular formula C18H16ClF3N4 and a molecular weight of 380.80 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID133407024
Molecular FormulaC18H16ClF3N4
Molecular Weight380.80 g/mol
Exact Mass380.10
IUPAC Name2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCN1CCC(Nc2nc(C(F)(F)F)ccc2C#N)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClF3N4/c1-26-9-8-14(16(26)11-2-5-13(19)6-3-11)24-17-12(10-23)4-7-15(25-17)18(20,21)22/h2-7,14,16H,8-9H2,1H3,(H,24,25)
InChIKeyUGCCIXNQGUXJKT-UHFFFAOYSA-N
XLogP4.48
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridine-3-carbonitrile
CID 98874644
2-(cyclooctylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78965942
2-[[(2S,3R)-2-cyclopropyloxolan-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 97078536
2-[[(2S,3S)-2-cyclopropyloxolan-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 97078537
2-[(3,3-dimethylcyclopentyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 115880992
2-[(3-methylcyclohexyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78966229
N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862918
2-(8-azabicyclo[3.2.1]octan-3-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79875711
N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide
CID 75392846
2-[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 167826554
2-(tert-butylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78966207
2-[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclopropylpropanoic acid
CID 79874530

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 133407024) is 2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile is CN1CCC(Nc2nc(C(F)(F)F)ccc2C#N)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is UGCCIXNQGUXJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4/c1-26-9-8-14(16(26)11-2-5-13(19)6-3-11)24-17-12(10-23)4-7-15(25-17)18(20,21)22/h2-7,14,16H,8-9H2,1H3,(H,24,25).
What are the key properties of 2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 380.80 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 133407024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).