1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone

C28H24ClF3N4O2 — CID 58431757

IUPAC1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone
SMILESO=C(Cc1ccc(N2CCC(O)(c3ccccc3)CC2)nc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C28H24ClF3N4O2/c29-21-7-9-22(10-8-21)36-26(28(30,31)32)23(18-34-36)24(37)16-19-6-11-25(33-17-19)35-14-12-27(38,13-15-35)20-4-2-1-3-5-20/h1-11,17-18,38H,12-16H2
InChIKeyBQEUKTPVXMKXMO-UHFFFAOYSA-N
MW540.97 g/mol
LogP5.85
Rot. Bonds6

About 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone

1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone (PubChem CID 58431757) has the molecular formula C28H24ClF3N4O2 and a molecular weight of 540.97 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone
PubChem CID58431757
Molecular FormulaC28H24ClF3N4O2
Molecular Weight540.97 g/mol
Exact Mass540.15
IUPAC Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone
SMILESO=C(Cc1ccc(N2CCC(O)(c3ccccc3)CC2)nc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C28H24ClF3N4O2/c29-21-7-9-22(10-8-21)36-26(28(30,31)32)23(18-34-36)24(37)16-19-6-11-25(33-17-19)35-14-12-27(38,13-15-35)20-4-2-1-3-5-20/h1-11,17-18,38H,12-16H2
InChIKeyBQEUKTPVXMKXMO-UHFFFAOYSA-N
XLogP5.85
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.97
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-[5-Chloro-2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 57331361
1-[6-[5-Chloro-2-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 57331443
1-[6-[5-Chloro-2-[3-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]pyridin-3-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 57331525
1-[1-(4-Fluorophenyl)-5-methylpyrazol-3-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone
CID 58431631
1-[1-[4-(Hydroxymethyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone
CID 58431699
2-Amino-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353436
5-(2-(3-chloro-4-fluorophenylamino)-4-(3-(trifluoromethyl)-1H-pyrazol-1-yl)pyrimidin-5-yl)nicotinic acid
CID 59353533
3-(2-(3-chloro-4-fluorophenylamino)-4-(3-(trifluoromethyl)-1H-pyrazol-1-yl)pyrimidin-5-yl)benzoic acid
CID 59354125
5-[2-(3-Chloroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354270
5-[2-(3-Chloroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354613
2-[[4-[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzoyl]amino]pyridine-3-carboxylic acid
CID 59632936
1-(3-chloropyridin-2-yl)-3-{[6-(trifluoromethyl)pyridin-3-yl]carbonyl}-1H-pyrazole-5-carboxylic acid
CID 66587592

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone (CID 58431757) is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone is O=C(Cc1ccc(N2CCC(O)(c3ccccc3)CC2)nc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone?
The InChIKey is BQEUKTPVXMKXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N4O2/c29-21-7-9-22(10-8-21)36-26(28(30,31)32)23(18-34-36)24(37)16-19-6-11-25(33-17-19)35-14-12-27(38,13-15-35)20-4-2-1-3-5-20/h1-11,17-18,38H,12-16H2.
What are the key properties of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone?
1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone has a molecular weight of 540.97 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 58431757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).