[4-(difluoromethyl)-3-fluorophenyl]-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone

C13H12F3N5O — CID 164632294

IUPAC[4-(difluoromethyl)-3-fluorophenyl]-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(C(F)F)c(F)c1)N1CCC[C@H]1c1nn[nH]n1
InChIInChI=1S/C13H12F3N5O/c14-9-6-7(3-4-8(9)11(15)16)13(22)21-5-1-2-10(21)12-17-19-20-18-12/h3-4,6,10-11H,1-2,5H2,(H,17,18,19,20)/t10-/m0/s1
InChIKeyRHYAHQJMULUNCH-JTQLQIEISA-N
MW311.27 g/mol
LogP2.25
Rot. Bonds3

About [4-(difluoromethyl)-3-fluorophenyl]-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone

[4-(difluoromethyl)-3-fluorophenyl]-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 164632294) has the molecular formula C13H12F3N5O and a molecular weight of 311.27 g/mol. Its IUPAC name is [4-(difluoromethyl)-3-fluorophenyl]-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(difluoromethyl)-3-fluorophenyl]-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID164632294
Molecular FormulaC13H12F3N5O
Molecular Weight311.27 g/mol
Exact Mass311.10
IUPAC Name[4-(difluoromethyl)-3-fluorophenyl]-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(C(F)F)c(F)c1)N1CCC[C@H]1c1nn[nH]n1
InChIInChI=1S/C13H12F3N5O/c14-9-6-7(3-4-8(9)11(15)16)13(22)21-5-1-2-10(21)12-17-19-20-18-12/h3-4,6,10-11H,1-2,5H2,(H,17,18,19,20)/t10-/m0/s1
InChIKeyRHYAHQJMULUNCH-JTQLQIEISA-N
XLogP2.25
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethyl)-3-fluorophenyl]-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(difluoromethyl)-3-fluorophenyl]-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone (CID 164632294) is [4-(difluoromethyl)-3-fluorophenyl]-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(difluoromethyl)-3-fluorophenyl]-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(difluoromethyl)-3-fluorophenyl]-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone is O=C(c1ccc(C(F)F)c(F)c1)N1CCC[C@H]1c1nn[nH]n1.
What is the InChIKey of [4-(difluoromethyl)-3-fluorophenyl]-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is RHYAHQJMULUNCH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12F3N5O/c14-9-6-7(3-4-8(9)11(15)16)13(22)21-5-1-2-10(21)12-17-19-20-18-12/h3-4,6,10-11H,1-2,5H2,(H,17,18,19,20)/t10-/m0/s1.
What are the key properties of [4-(difluoromethyl)-3-fluorophenyl]-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone?
[4-(difluoromethyl)-3-fluorophenyl]-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 311.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethyl)-3-fluorophenyl]-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 164632294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).