(3-fluoro-4-phenylphenyl)-[1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone

C25H26FN3O2 — CID 45224330

IUPAC(3-fluoro-4-phenylphenyl)-[1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone
SMILESCC(C)n1cc(C(=O)N2CCCC(C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)cn1
InChIInChI=1S/C25H26FN3O2/c1-17(2)29-16-21(14-27-29)25(31)28-12-6-9-20(15-28)24(30)19-10-11-22(23(26)13-19)18-7-4-3-5-8-18/h3-5,7-8,10-11,13-14,16-17,20H,6,9,12,15H2,1-2H3
InChIKeyHEXVWFZPBWNNFU-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.01
Rot. Bonds5

About (3-fluoro-4-phenylphenyl)-[1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone

(3-fluoro-4-phenylphenyl)-[1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone (PubChem CID 45224330) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is (3-fluoro-4-phenylphenyl)-[1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-phenylphenyl)-[1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone
PubChem CID45224330
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name(3-fluoro-4-phenylphenyl)-[1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone
SMILESCC(C)n1cc(C(=O)N2CCCC(C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)cn1
InChIInChI=1S/C25H26FN3O2/c1-17(2)29-16-21(14-27-29)25(31)28-12-6-9-20(15-28)24(30)19-10-11-22(23(26)13-19)18-7-4-3-5-8-18/h3-5,7-8,10-11,13-14,16-17,20H,6,9,12,15H2,1-2H3
InChIKeyHEXVWFZPBWNNFU-UHFFFAOYSA-N
XLogP5.01
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)benzyl)indoline-2,3-dione
CID 44251556
1-(4-Benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione
CID 44191530
1-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carbonyl]piperidine
CID 882738
4-biphenylyl{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone
CID 16187239
biphenyl-4-yl{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methanone
CID 16188335
(2-fluoro-4-biphenylyl){1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}methanone
CID 16190099
{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}(2-fluorobiphenyl-4-yl)methanone
CID 16190479
{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(2-fluoro-4-biphenylyl)methanone
CID 16190887
6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-1-methyl-6,7-dihydro-5H-indazol-4-one
CID 44441218
[1-[(1-Ethyl-4-pyrazolyl)methyl]-3-piperidinyl]-[3-(trifluoromethyl)phenyl]methanone
CID 44629407
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-2-cyclohexylethyl)-N,1-diisopropyl-1H-pyrazole-4-carboxamide
CID 49862377
[1-[(1-Propylpyrazol-4-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 57399514

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-phenylphenyl)-[1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone?
The IUPAC name of (3-fluoro-4-phenylphenyl)-[1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone (CID 45224330) is (3-fluoro-4-phenylphenyl)-[1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone.
What is the SMILES notation for (3-fluoro-4-phenylphenyl)-[1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone?
The canonical SMILES for (3-fluoro-4-phenylphenyl)-[1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone is CC(C)n1cc(C(=O)N2CCCC(C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)cn1.
What is the InChIKey of (3-fluoro-4-phenylphenyl)-[1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone?
The InChIKey is HEXVWFZPBWNNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-17(2)29-16-21(14-27-29)25(31)28-12-6-9-20(15-28)24(30)19-10-11-22(23(26)13-19)18-7-4-3-5-8-18/h3-5,7-8,10-11,13-14,16-17,20H,6,9,12,15H2,1-2H3.
What are the key properties of (3-fluoro-4-phenylphenyl)-[1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone?
(3-fluoro-4-phenylphenyl)-[1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone has a molecular weight of 419.50 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-phenylphenyl)-[1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 45224330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).