(3R,4R)-N-(2-fluoro-3-methylphenyl)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide

C14H16F4N2O2 — CID 164629717

IUPAC(3R,4R)-N-(2-fluoro-3-methylphenyl)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCc1cccc(NC(=O)N2C[C@H](CO)[C@@H](C(F)(F)F)C2)c1F
InChIInChI=1S/C14H16F4N2O2/c1-8-3-2-4-11(12(8)15)19-13(22)20-5-9(7-21)10(6-20)14(16,17)18/h2-4,9-10,21H,5-7H2,1H3,(H,19,22)/t9-,10+/m1/s1
InChIKeyITWUPKDUBLHVGL-ZJUUUORDSA-N
MW320.29 g/mol
LogP2.77
Rot. Bonds2

About (3R,4R)-N-(2-fluoro-3-methylphenyl)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide

(3R,4R)-N-(2-fluoro-3-methylphenyl)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 164629717) has the molecular formula C14H16F4N2O2 and a molecular weight of 320.29 g/mol. Its IUPAC name is (3R,4R)-N-(2-fluoro-3-methylphenyl)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(2-fluoro-3-methylphenyl)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID164629717
Molecular FormulaC14H16F4N2O2
Molecular Weight320.29 g/mol
Exact Mass320.11
IUPAC Name(3R,4R)-N-(2-fluoro-3-methylphenyl)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCc1cccc(NC(=O)N2C[C@H](CO)[C@@H](C(F)(F)F)C2)c1F
InChIInChI=1S/C14H16F4N2O2/c1-8-3-2-4-11(12(8)15)19-13(22)20-5-9(7-21)10(6-20)14(16,17)18/h2-4,9-10,21H,5-7H2,1H3,(H,19,22)/t9-,10+/m1/s1
InChIKeyITWUPKDUBLHVGL-ZJUUUORDSA-N
XLogP2.77
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(2-fluoro-3-methylphenyl)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R,4R)-N-(2-fluoro-3-methylphenyl)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 164629717) is (3R,4R)-N-(2-fluoro-3-methylphenyl)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-N-(2-fluoro-3-methylphenyl)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4R)-N-(2-fluoro-3-methylphenyl)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide is Cc1cccc(NC(=O)N2C[C@H](CO)[C@@H](C(F)(F)F)C2)c1F.
What is the InChIKey of (3R,4R)-N-(2-fluoro-3-methylphenyl)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is ITWUPKDUBLHVGL-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H16F4N2O2/c1-8-3-2-4-11(12(8)15)19-13(22)20-5-9(7-21)10(6-20)14(16,17)18/h2-4,9-10,21H,5-7H2,1H3,(H,19,22)/t9-,10+/m1/s1.
What are the key properties of (3R,4R)-N-(2-fluoro-3-methylphenyl)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide?
(3R,4R)-N-(2-fluoro-3-methylphenyl)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 320.29 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(2-fluoro-3-methylphenyl)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 164629717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).