[1-[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]methanol;formic acid

C19H22ClF3N4O3 — CID 11575936

IUPAC[1-[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]methanol;formic acid
SMILESO=CO.OCC1CCN(Cc2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)CC1
InChIInChI=1S/C18H20ClF3N4O.CH2O2/c19-14-2-1-3-15(8-14)24-17-23-9-13(16(25-17)18(20,21)22)10-26-6-4-12(11-27)5-7-26;2-1-3/h1-3,8-9,12,27H,4-7,10-11H2,(H,23,24,25);1H,(H,2,3)
InChIKeyAENXTTLACCAIIV-UHFFFAOYSA-N
MW446.86 g/mol
LogP3.80
Rot. Bonds5

About [1-[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]methanol;formic acid

[1-[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]methanol;formic acid (PubChem CID 11575936) has the molecular formula C19H22ClF3N4O3 and a molecular weight of 446.86 g/mol. Its IUPAC name is [1-[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]methanol;formic acid.

Molecular Properties

Compound Name[1-[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]methanol;formic acid
PubChem CID11575936
Molecular FormulaC19H22ClF3N4O3
Molecular Weight446.86 g/mol
Exact Mass446.13
IUPAC Name[1-[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]methanol;formic acid
SMILESO=CO.OCC1CCN(Cc2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)CC1
InChIInChI=1S/C18H20ClF3N4O.CH2O2/c19-14-2-1-3-15(8-14)24-17-23-9-13(16(25-17)18(20,21)22)10-26-6-4-12(11-27)5-7-26;2-1-3/h1-3,8-9,12,27H,4-7,10-11H2,(H,23,24,25);1H,(H,2,3)
InChIKeyAENXTTLACCAIIV-UHFFFAOYSA-N
XLogP3.80
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.86
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methanol
CID 58168920
N-(3-chlorophenyl)-5-[(dimethylamino)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 11509091
N-(3-chlorophenyl)-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 69232407
1-[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]ethanol
CID 59825980
N-(3-chlorophenyl)-5-[[(6-methoxy-3-pyridinyl)methylamino]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 59825953
[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methanol
CID 47035134
2-(3-chloroanilino)-N-[(2-chloro-4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10321948
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 114858032
N-(3-chlorophenyl)-5-[(cyclopentylmethylamino)methyl]-4-propan-2-ylpyrimidin-2-amine;hydrochloride
CID 11639816
tetrakis(N-(3-chlorophenyl)-5-[(cyclopropylmethylamino)methyl]-4-propan-2-ylpyridin-2-amine);formic acid
CID 11982256
1-[(3S)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 129012892
1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 59174676

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]methanol;formic acid?
The IUPAC name of [1-[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]methanol;formic acid (CID 11575936) is [1-[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]methanol;formic acid.
What is the SMILES notation for [1-[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]methanol;formic acid?
The canonical SMILES for [1-[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]methanol;formic acid is O=CO.OCC1CCN(Cc2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)CC1.
What is the InChIKey of [1-[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]methanol;formic acid?
The InChIKey is AENXTTLACCAIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O.CH2O2/c19-14-2-1-3-15(8-14)24-17-23-9-13(16(25-17)18(20,21)22)10-26-6-4-12(11-27)5-7-26;2-1-3/h1-3,8-9,12,27H,4-7,10-11H2,(H,23,24,25);1H,(H,2,3).
What are the key properties of [1-[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]methanol;formic acid?
[1-[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]methanol;formic acid has a molecular weight of 446.86 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidin-4-yl]methanol;formic acid is sourced from PubChem (CID 11575936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).