1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone

C14H14F3N5O2 — CID 100618686

IUPAC1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1C[C@@H](O)C[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C14H14F3N5O2/c15-14(16,17)11-4-2-1-3-10(11)12-5-9(23)6-22(12)13(24)7-21-8-18-19-20-21/h1-4,8-9,12,23H,5-7H2/t9-,12+/m0/s1
InChIKeyRPTWNVJLQUWZLS-JOYOIKCWSA-N
MW341.29 g/mol
LogP1.03
Rot. Bonds3

About 1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone

1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 100618686) has the molecular formula C14H14F3N5O2 and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID100618686
Molecular FormulaC14H14F3N5O2
Molecular Weight341.29 g/mol
Exact Mass341.11
IUPAC Name1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1C[C@@H](O)C[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C14H14F3N5O2/c15-14(16,17)11-4-2-1-3-10(11)12-5-9(23)6-22(12)13(24)7-21-8-18-19-20-21/h1-4,8-9,12,23H,5-7H2/t9-,12+/m0/s1
InChIKeyRPTWNVJLQUWZLS-JOYOIKCWSA-N
XLogP1.03
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone (CID 100618686) is 1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone is O=C(Cn1cnnn1)N1C[C@@H](O)C[C@@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is RPTWNVJLQUWZLS-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H14F3N5O2/c15-14(16,17)11-4-2-1-3-10(11)12-5-9(23)6-22(12)13(24)7-21-8-18-19-20-21/h1-4,8-9,12,23H,5-7H2/t9-,12+/m0/s1.
What are the key properties of 1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone?
1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 341.29 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 100618686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).