(4,4-difluorocyclohexyl)-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone

C16H23F2N3O — CID 95846130

IUPAC(4,4-difluorocyclohexyl)-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCc1cn[nH]c1[C@H]1CCCCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C16H23F2N3O/c1-11-10-19-20-14(11)13-4-2-3-9-21(13)15(22)12-5-7-16(17,18)8-6-12/h10,12-13H,2-9H2,1H3,(H,19,20)/t13-/m1/s1
InChIKeyHLSPDTTXCAIIFW-CYBMUJFWSA-N
MW311.38 g/mol
LogP3.60
Rot. Bonds2

About (4,4-difluorocyclohexyl)-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone

(4,4-difluorocyclohexyl)-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone (PubChem CID 95846130) has the molecular formula C16H23F2N3O and a molecular weight of 311.38 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
PubChem CID95846130
Molecular FormulaC16H23F2N3O
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name(4,4-difluorocyclohexyl)-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCc1cn[nH]c1[C@H]1CCCCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C16H23F2N3O/c1-11-10-19-20-14(11)13-4-2-3-9-21(13)15(22)12-5-7-16(17,18)8-6-12/h10,12-13H,2-9H2,1H3,(H,19,20)/t13-/m1/s1
InChIKeyHLSPDTTXCAIIFW-CYBMUJFWSA-N
XLogP3.60
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-4-yl)methanone
CID 71920573
(4-ethylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-4-yl)methanone
CID 71971097
cyclobutyl-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 73439424
N,N-diethyl-4-(4,5,6,7-tetrahydro-1H-indazole-4-carbonyl)piperazine-1-carboxamide
CID 75426007
2-(1-hydroxycyclohexyl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 110271152
3-(4-fluorophenyl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 118740342
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 118740394
3-(azepan-1-yl)-1-[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 118741487
1-[2-(5-methyl-1H-pyrazol-4-yl)piperidin-1-yl]prop-2-en-1-one
CID 168289668
1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone
CID 26358743
N-cyclopropyl-4-(3-fluoro-2,3-dihydropyridin-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)cyclohex-3-ene-1-carboxamide
CID 89519741
5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 118688474

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (4,4-difluorocyclohexyl)-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone (CID 95846130) is (4,4-difluorocyclohexyl)-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4,4-difluorocyclohexyl)-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4,4-difluorocyclohexyl)-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone is Cc1cn[nH]c1[C@H]1CCCCN1C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl)-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is HLSPDTTXCAIIFW-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23F2N3O/c1-11-10-19-20-14(11)13-4-2-3-9-21(13)15(22)12-5-7-16(17,18)8-6-12/h10,12-13H,2-9H2,1H3,(H,19,20)/t13-/m1/s1.
What are the key properties of (4,4-difluorocyclohexyl)-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
(4,4-difluorocyclohexyl)-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 311.38 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-[(2R)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95846130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).