[1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]piperidin-4-yl]methanol

C19H21ClF3N3O — CID 51119754

IUPAC[1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]piperidin-4-yl]methanol
SMILESOCC1CCN(c2ccc(CNc3ncc(C(F)(F)F)cc3Cl)cc2)CC1
InChIInChI=1S/C19H21ClF3N3O/c20-17-9-15(19(21,22)23)11-25-18(17)24-10-13-1-3-16(4-2-13)26-7-5-14(12-27)6-8-26/h1-4,9,11,14,27H,5-8,10,12H2,(H,24,25)
InChIKeyQQPZQIKPPRBWGB-UHFFFAOYSA-N
MW399.84 g/mol
LogP4.57
Rot. Bonds5

About [1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]piperidin-4-yl]methanol

[1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]piperidin-4-yl]methanol (PubChem CID 51119754) has the molecular formula C19H21ClF3N3O and a molecular weight of 399.84 g/mol. Its IUPAC name is [1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]piperidin-4-yl]methanol
PubChem CID51119754
Molecular FormulaC19H21ClF3N3O
Molecular Weight399.84 g/mol
Exact Mass399.13
IUPAC Name[1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]piperidin-4-yl]methanol
SMILESOCC1CCN(c2ccc(CNc3ncc(C(F)(F)F)cc3Cl)cc2)CC1
InChIInChI=1S/C19H21ClF3N3O/c20-17-9-15(19(21,22)23)11-25-18(17)24-10-13-1-3-16(4-2-13)26-7-5-14(12-27)6-8-26/h1-4,9,11,14,27H,5-8,10,12H2,(H,24,25)
InChIKeyQQPZQIKPPRBWGB-UHFFFAOYSA-N
XLogP4.57
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-aminophenyl)methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-amine
CID 60876439
[1-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
CID 133400585
(1S)-1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]ethanol
CID 97020715
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol
CID 55064792
[1-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]piperidin-4-yl]methanol
CID 110905943
[1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-yl]methanol
CID 169180436
3-chloro-N-[(4-chlorocyclohexyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 106126082
3-chloro-N-(3-cyclopentylpropyl)-5-(trifluoromethyl)pyridin-2-amine
CID 106012866
4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]phenol
CID 70874734
3-chloro-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyridin-2-amine
CID 28522071
2-[4-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine
CID 80669474
3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 82872733

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]piperidin-4-yl]methanol (CID 51119754) is [1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]piperidin-4-yl]methanol is OCC1CCN(c2ccc(CNc3ncc(C(F)(F)F)cc3Cl)cc2)CC1.
What is the InChIKey of [1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]piperidin-4-yl]methanol?
The InChIKey is QQPZQIKPPRBWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O/c20-17-9-15(19(21,22)23)11-25-18(17)24-10-13-1-3-16(4-2-13)26-7-5-14(12-27)6-8-26/h1-4,9,11,14,27H,5-8,10,12H2,(H,24,25).
What are the key properties of [1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]piperidin-4-yl]methanol?
[1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]piperidin-4-yl]methanol has a molecular weight of 399.84 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]piperidin-4-yl]methanol is sourced from PubChem (CID 51119754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).