(2R,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C13H16F5N3O2 — CID 167211969

IUPAC(2R,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCc1nn(C(F)F)cc1NC(=O)[C@H]1C[C@H](C)[C@](C)(C(F)(F)F)O1
InChIInChI=1S/C13H16F5N3O2/c1-6-4-9(23-12(6,3)13(16,17)18)10(22)19-8-5-21(11(14)15)20-7(8)2/h5-6,9,11H,4H2,1-3H3,(H,19,22)/t6-,9+,12+/m0/s1
InChIKeyDVDCHWFADVSBKH-PNLAZUSQSA-N
MW341.28 g/mol
LogP3.27
Rot. Bonds3

About (2R,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 167211969) has the molecular formula C13H16F5N3O2 and a molecular weight of 341.28 g/mol. Its IUPAC name is (2R,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID167211969
Molecular FormulaC13H16F5N3O2
Molecular Weight341.28 g/mol
Exact Mass341.12
IUPAC Name(2R,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCc1nn(C(F)F)cc1NC(=O)[C@H]1C[C@H](C)[C@](C)(C(F)(F)F)O1
InChIInChI=1S/C13H16F5N3O2/c1-6-4-9(23-12(6,3)13(16,17)18)10(22)19-8-5-21(11(14)15)20-7(8)2/h5-6,9,11H,4H2,1-3H3,(H,19,22)/t6-,9+,12+/m0/s1
InChIKeyDVDCHWFADVSBKH-PNLAZUSQSA-N
XLogP3.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 167211969) is (2R,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is Cc1nn(C(F)F)cc1NC(=O)[C@H]1C[C@H](C)[C@](C)(C(F)(F)F)O1.
What is the InChIKey of (2R,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is DVDCHWFADVSBKH-PNLAZUSQSA-N. The full InChI is InChI=1S/C13H16F5N3O2/c1-6-4-9(23-12(6,3)13(16,17)18)10(22)19-8-5-21(11(14)15)20-7(8)2/h5-6,9,11H,4H2,1-3H3,(H,19,22)/t6-,9+,12+/m0/s1.
What are the key properties of (2R,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 341.28 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-N-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 167211969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).