4,4-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]cyclohexane-1-carboxamide

C16H23F2N3O2 — CID 128993483

IUPAC4,4-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]cyclohexane-1-carboxamide
SMILESCn1cc([C@H]2OCCC[C@@H]2NC(=O)C2CCC(F)(F)CC2)cn1
InChIInChI=1S/C16H23F2N3O2/c1-21-10-12(9-19-21)14-13(3-2-8-23-14)20-15(22)11-4-6-16(17,18)7-5-11/h9-11,13-14H,2-8H2,1H3,(H,20,22)/t13-,14+/m0/s1
InChIKeyBGIQMFBONKOLQS-UONOGXRCSA-N
MW327.38 g/mol
LogP2.58
Rot. Bonds3

About 4,4-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]cyclohexane-1-carboxamide

4,4-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]cyclohexane-1-carboxamide (PubChem CID 128993483) has the molecular formula C16H23F2N3O2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4,4-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]cyclohexane-1-carboxamide
PubChem CID128993483
Molecular FormulaC16H23F2N3O2
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Name4,4-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]cyclohexane-1-carboxamide
SMILESCn1cc([C@H]2OCCC[C@@H]2NC(=O)C2CCC(F)(F)CC2)cn1
InChIInChI=1S/C16H23F2N3O2/c1-21-10-12(9-19-21)14-13(3-2-8-23-14)20-15(22)11-4-6-16(17,18)7-5-11/h9-11,13-14H,2-8H2,1H3,(H,20,22)/t13-,14+/m0/s1
InChIKeyBGIQMFBONKOLQS-UONOGXRCSA-N
XLogP2.58
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 128997866
2-methyl-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-3-methylsulfanylpropanamide
CID 129001184
N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-6-methyl-3,4-dihydro-2H-pyran-5-carboxamide
CID 129006133
3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]amino]-1-morpholin-4-ylbutan-1-one
CID 129007161
1-[(1R)-1-cyclopropyl-2-methoxyethyl]-3-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]urea
CID 129475288
N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(trifluoromethyl)adamantane-1-carboxamide
CID 128893830
N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 128893893
2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]acetamide
CID 128972719
N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 128997368
2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]acetamide
CID 129006241
N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 129007180
N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxamide
CID 132300495

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]cyclohexane-1-carboxamide (CID 128993483) is 4,4-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]cyclohexane-1-carboxamide is Cn1cc([C@H]2OCCC[C@@H]2NC(=O)C2CCC(F)(F)CC2)cn1.
What is the InChIKey of 4,4-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]cyclohexane-1-carboxamide?
The InChIKey is BGIQMFBONKOLQS-UONOGXRCSA-N. The full InChI is InChI=1S/C16H23F2N3O2/c1-21-10-12(9-19-21)14-13(3-2-8-23-14)20-15(22)11-4-6-16(17,18)7-5-11/h9-11,13-14H,2-8H2,1H3,(H,20,22)/t13-,14+/m0/s1.
What are the key properties of 4,4-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]cyclohexane-1-carboxamide?
4,4-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]cyclohexane-1-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 128993483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).