1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one

C23H19F6N5O2 — CID 166100737

IUPAC1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)N1C[C@@H](n2cc(-c3cccnc3)nn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1)C(F)(F)F
InChIInChI=1S/C23H19F6N5O2/c1-14(22(24,25)26)21(35)33-11-19(34-10-18(31-32-34)16-3-2-8-30-9-16)20(12-33)36-13-15-4-6-17(7-5-15)23(27,28)29/h2-10,19-20H,1,11-13H2/t19-,20-/m1/s1
InChIKeyGCHAMDJAKJDJBQ-WOJBJXKFSA-N
MW511.43 g/mol
LogP4.45
Rot. Bonds6

About 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one

1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 166100737) has the molecular formula C23H19F6N5O2 and a molecular weight of 511.43 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one
PubChem CID166100737
Molecular FormulaC23H19F6N5O2
Molecular Weight511.43 g/mol
Exact Mass511.14
IUPAC Name1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)N1C[C@@H](n2cc(-c3cccnc3)nn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1)C(F)(F)F
InChIInChI=1S/C23H19F6N5O2/c1-14(22(24,25)26)21(35)33-11-19(34-10-18(31-32-34)16-3-2-8-30-9-16)20(12-33)36-13-15-4-6-17(7-5-15)23(27,28)29/h2-10,19-20H,1,11-13H2/t19-,20-/m1/s1
InChIKeyGCHAMDJAKJDJBQ-WOJBJXKFSA-N
XLogP4.45
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.43
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one?
The IUPAC name of 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one (CID 166100737) is 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one is C=C(C(=O)N1C[C@@H](n2cc(-c3cccnc3)nn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1)C(F)(F)F.
What is the InChIKey of 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one?
The InChIKey is GCHAMDJAKJDJBQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H19F6N5O2/c1-14(22(24,25)26)21(35)33-11-19(34-10-18(31-32-34)16-3-2-8-30-9-16)20(12-33)36-13-15-4-6-17(7-5-15)23(27,28)29/h2-10,19-20H,1,11-13H2/t19-,20-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one?
1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 511.43 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 166100737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).