(3S,5S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol

C17H21F3N4O — CID 129449003

IUPAC(3S,5S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESCCn1c(C)nnc1CN1C[C@@H](O)C[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H21F3N4O/c1-3-24-11(2)21-22-16(24)10-23-9-12(25)8-15(23)13-6-4-5-7-14(13)17(18,19)20/h4-7,12,15,25H,3,8-10H2,1-2H3/t12-,15-/m0/s1
InChIKeyXUVASEQJHLGRPF-WFASDCNBSA-N
MW354.38 g/mol
LogP2.93
Rot. Bonds4

About (3S,5S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol

(3S,5S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol (PubChem CID 129449003) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is (3S,5S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
PubChem CID129449003
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Name(3S,5S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESCCn1c(C)nnc1CN1C[C@@H](O)C[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H21F3N4O/c1-3-24-11(2)21-22-16(24)10-23-9-12(25)8-15(23)13-6-4-5-7-14(13)17(18,19)20/h4-7,12,15,25H,3,8-10H2,1-2H3/t12-,15-/m0/s1
InChIKeyXUVASEQJHLGRPF-WFASDCNBSA-N
XLogP2.93
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of (3S,5S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol (CID 129449003) is (3S,5S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol is CCn1c(C)nnc1CN1C[C@@H](O)C[C@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of (3S,5S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The InChIKey is XUVASEQJHLGRPF-WFASDCNBSA-N. The full InChI is InChI=1S/C17H21F3N4O/c1-3-24-11(2)21-22-16(24)10-23-9-12(25)8-15(23)13-6-4-5-7-14(13)17(18,19)20/h4-7,12,15,25H,3,8-10H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of (3S,5S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
(3S,5S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 354.38 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 129449003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).