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

C29H27F3N4O3 — CID 58431699

IUPAC1-[1-[4-(hydroxymethyl)phenyl]-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(CO)cc2)c1C(F)(F)F
InChIInChI=1S/C29H27F3N4O3/c30-29(31,32)27-24(18-34-36(27)23-9-6-20(19-37)7-10-23)25(38)16-21-8-11-26(33-17-21)35-14-12-28(39,13-15-35)22-4-2-1-3-5-22/h1-11,17-18,37,39H,12-16,19H2
InChIKeyUMEMFWIUAUHPIL-UHFFFAOYSA-N
MW536.55 g/mol
LogP4.69
Rot. Bonds7

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

1-[1-[4-(hydroxymethyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone (PubChem CID 58431699) has the molecular formula C29H27F3N4O3 and a molecular weight of 536.55 g/mol. Its IUPAC name is 1-[1-[4-(hydroxymethyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[1-[4-(hydroxymethyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone
PubChem CID58431699
Molecular FormulaC29H27F3N4O3
Molecular Weight536.55 g/mol
Exact Mass536.20
IUPAC Name1-[1-[4-(hydroxymethyl)phenyl]-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(CO)cc2)c1C(F)(F)F
InChIInChI=1S/C29H27F3N4O3/c30-29(31,32)27-24(18-34-36(27)23-9-6-20(19-37)7-10-23)25(38)16-21-8-11-26(33-17-21)35-14-12-28(39,13-15-35)22-4-2-1-3-5-22/h1-11,17-18,37,39H,12-16,19H2
InChIKeyUMEMFWIUAUHPIL-UHFFFAOYSA-N
XLogP4.69
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.55
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US10239838, Example 49
CID 121413990
(1,3-Diphenylpyrazol-4-yl)methyl 6-morpholin-4-ylpyridine-3-carboxylate
CID 16603595
6-[3-Phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylic acid
CID 139220135
6-[3-(4-Phenylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylic acid
CID 139220137
Ethyl 5-[[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-pyridin-2-ylpyrazole-4-carboxylate
CID 42480625
4-[1-(4-Carboxyphenyl)-4-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrazol-3-yl]benzoic acid
CID 166175645
1-[1-(4-Fluorophenyl)-5-methylpyrazol-3-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone
CID 58431631
1-[1-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone
CID 58431757
5-[2-(3-Acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353743
5-[2-(3-Acetylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353791
6-[Cyclohexyl-[[2-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]amino]pyridine-3-carboxylic acid
CID 68156754
6-[Cyclohexyl-[[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]amino]pyridine-3-carboxylic acid
CID 68158003

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(hydroxymethyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[1-[4-(hydroxymethyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone (CID 58431699) is 1-[1-[4-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[1-[4-(hydroxymethyl)phenyl]-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(CO)cc2)c1C(F)(F)F.
What is the InChIKey of 1-[1-[4-(hydroxymethyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone?
The InChIKey is UMEMFWIUAUHPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O3/c30-29(31,32)27-24(18-34-36(27)23-9-6-20(19-37)7-10-23)25(38)16-21-8-11-26(33-17-21)35-14-12-28(39,13-15-35)22-4-2-1-3-5-22/h1-11,17-18,37,39H,12-16,19H2.
What are the key properties of 1-[1-[4-(hydroxymethyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone?
1-[1-[4-(hydroxymethyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone has a molecular weight of 536.55 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(hydroxymethyl)phenyl]-5-(trifluoromethyl)pyrazol-4-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 58431699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).