2-[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile

C19H18ClF3N4O — CID 167826554

IUPAC2-[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1NC1CCCN(Cc2cc(Cl)ccc2O)C1
InChIInChI=1S/C19H18ClF3N4O/c20-14-4-5-16(28)13(8-14)10-27-7-1-2-15(11-27)25-18-12(9-24)3-6-17(26-18)19(21,22)23/h3-6,8,15,28H,1-2,7,10-11H2,(H,25,26)
InChIKeyHZFRVAZDPITVJI-UHFFFAOYSA-N
MW410.83 g/mol
LogP4.41
Rot. Bonds4

About 2-[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 167826554) has the molecular formula C19H18ClF3N4O and a molecular weight of 410.83 g/mol. Its IUPAC name is 2-[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID167826554
Molecular FormulaC19H18ClF3N4O
Molecular Weight410.83 g/mol
Exact Mass410.11
IUPAC Name2-[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1NC1CCCN(Cc2cc(Cl)ccc2O)C1
InChIInChI=1S/C19H18ClF3N4O/c20-14-4-5-16(28)13(8-14)10-27-7-1-2-15(11-27)25-18-12(9-24)3-6-17(26-18)19(21,22)23/h3-6,8,15,28H,1-2,7,10-11H2,(H,25,26)
InChIKeyHZFRVAZDPITVJI-UHFFFAOYSA-N
XLogP4.41
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(cyclooctylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78965942
4-chloro-2-[[(3S)-3-(2,4-dinitroanilino)piperidin-1-yl]methyl]phenol
CID 97010889
2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 133407024
2-(8-azabicyclo[3.2.1]octan-3-ylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79875711
3-[[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]methyl]-1H-pyridin-2-one
CID 146104501
2-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78965964
4-fluoro-2-[[3-(methylamino)piperidin-1-yl]methyl]phenol
CID 104869408
2-[(3,3-dimethylcyclopentyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 115880992
3-[[(3S)-1-ethylpiperidin-3-yl]amino]-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazine-4-carbonitrile
CID 155284607
4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
CID 71536047
4-chloro-2-(piperidin-1-ylmethyl)phenol;hydrochloride
CID 15576412
N-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 172892877

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 167826554) is 2-[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1ccc(C(F)(F)F)nc1NC1CCCN(Cc2cc(Cl)ccc2O)C1.
What is the InChIKey of 2-[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is HZFRVAZDPITVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O/c20-14-4-5-16(28)13(8-14)10-27-7-1-2-15(11-27)25-18-12(9-24)3-6-17(26-18)19(21,22)23/h3-6,8,15,28H,1-2,7,10-11H2,(H,25,26).
What are the key properties of 2-[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 410.83 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 167826554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).