(4,4-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone

C21H23F4N3O — CID 169094691

IUPAC(4,4-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone
SMILESO=C(C1CCC(F)(F)CC1)N1CCC(c2ccc(-c3cn[nH]c3)c(F)c2F)CC1
InChIInChI=1S/C21H23F4N3O/c22-18-16(1-2-17(19(18)23)15-11-26-27-12-15)13-5-9-28(10-6-13)20(29)14-3-7-21(24,25)8-4-14/h1-2,11-14H,3-10H2,(H,26,27)
InChIKeyZVLQSYSEAUFDLA-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.89
Rot. Bonds3

About (4,4-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone

(4,4-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone (PubChem CID 169094691) has the molecular formula C21H23F4N3O and a molecular weight of 409.43 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone
PubChem CID169094691
Molecular FormulaC21H23F4N3O
Molecular Weight409.43 g/mol
Exact Mass409.18
IUPAC Name(4,4-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone
SMILESO=C(C1CCC(F)(F)CC1)N1CCC(c2ccc(-c3cn[nH]c3)c(F)c2F)CC1
InChIInChI=1S/C21H23F4N3O/c22-18-16(1-2-17(19(18)23)15-11-26-27-12-15)13-5-9-28(10-6-13)20(29)14-3-7-21(24,25)8-4-14/h1-2,11-14H,3-10H2,(H,26,27)
InChIKeyZVLQSYSEAUFDLA-UHFFFAOYSA-N
XLogP4.89
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-{[(3-biphenyl-4-yl-1H-pyrazol-4-yl)methyl]amino}propyl)piperidine-3-carboxamide
CID 16191459
1-[2-(3-fluorophenyl)ethyl]-6-keto-N-[2-(1H-pyrazol-4-yl)ethyl]nipecotamide
CID 24794338
(4-(3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625949
(4-cyclobutylpiperazin-1-yl)-[(1S)-2-[4-(1H-pyrazol-4-yl)phenyl]cyclopropyl]methanone
CID 57618982
1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56879396
3-(3,5-dimethylphenyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide
CID 50977193
[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 56876167
3-(4-Fluorophenyl)-1-[2-(4-methyl-2H-pyrazol-3-YL)piperidin-1-YL]propan-1-one
CID 118740342
3-[2-(2,4-difluorophenyl)ethyl]-1-(1H-pyrazol-4-ylcarbonyl)piperidine
CID 45235080
US20240246937, Example 23
CID 166103478
[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 6733270
1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone
CID 26358743

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (4,4-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone (CID 169094691) is (4,4-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4,4-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (4,4-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone is O=C(C1CCC(F)(F)CC1)N1CCC(c2ccc(-c3cn[nH]c3)c(F)c2F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone?
The InChIKey is ZVLQSYSEAUFDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3O/c22-18-16(1-2-17(19(18)23)15-11-26-27-12-15)13-5-9-28(10-6-13)20(29)14-3-7-21(24,25)8-4-14/h1-2,11-14H,3-10H2,(H,26,27).
What are the key properties of (4,4-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone?
(4,4-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone has a molecular weight of 409.43 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-[4-[2,3-difluoro-4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 169094691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).