(3S)-3-(1-propan-2-yltriazol-4-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-ol

C15H18F3N5O — CID 129483546

IUPAC(3S)-3-(1-propan-2-yltriazol-4-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-ol
SMILESCC(C)n1cc([C@]2(O)CCN(c3ccnc(C(F)(F)F)c3)C2)nn1
InChIInChI=1S/C15H18F3N5O/c1-10(2)23-8-13(20-21-23)14(24)4-6-22(9-14)11-3-5-19-12(7-11)15(16,17)18/h3,5,7-8,10,24H,4,6,9H2,1-2H3/t14-/m0/s1
InChIKeyWWRRNKBDJUOKDU-AWEZNQCLSA-N
MW341.34 g/mol
LogP2.37
Rot. Bonds3

About (3S)-3-(1-propan-2-yltriazol-4-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-ol

(3S)-3-(1-propan-2-yltriazol-4-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-ol (PubChem CID 129483546) has the molecular formula C15H18F3N5O and a molecular weight of 341.34 g/mol. Its IUPAC name is (3S)-3-(1-propan-2-yltriazol-4-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-3-(1-propan-2-yltriazol-4-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-ol
PubChem CID129483546
Molecular FormulaC15H18F3N5O
Molecular Weight341.34 g/mol
Exact Mass341.15
IUPAC Name(3S)-3-(1-propan-2-yltriazol-4-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-ol
SMILESCC(C)n1cc([C@]2(O)CCN(c3ccnc(C(F)(F)F)c3)C2)nn1
InChIInChI=1S/C15H18F3N5O/c1-10(2)23-8-13(20-21-23)14(24)4-6-22(9-14)11-3-5-19-12(7-11)15(16,17)18/h3,5,7-8,10,24H,4,6,9H2,1-2H3/t14-/m0/s1
InChIKeyWWRRNKBDJUOKDU-AWEZNQCLSA-N
XLogP2.37
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-propan-2-yltriazol-4-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-3-(1-propan-2-yltriazol-4-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-ol (CID 129483546) is (3S)-3-(1-propan-2-yltriazol-4-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-3-(1-propan-2-yltriazol-4-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-3-(1-propan-2-yltriazol-4-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-ol is CC(C)n1cc([C@]2(O)CCN(c3ccnc(C(F)(F)F)c3)C2)nn1.
What is the InChIKey of (3S)-3-(1-propan-2-yltriazol-4-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-ol?
The InChIKey is WWRRNKBDJUOKDU-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18F3N5O/c1-10(2)23-8-13(20-21-23)14(24)4-6-22(9-14)11-3-5-19-12(7-11)15(16,17)18/h3,5,7-8,10,24H,4,6,9H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-3-(1-propan-2-yltriazol-4-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-ol?
(3S)-3-(1-propan-2-yltriazol-4-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-ol has a molecular weight of 341.34 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-propan-2-yltriazol-4-yl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 129483546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).