tert-butyl (3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1-carboxylate

C23H25F3N6O3 — CID 166100922

IUPACtert-butyl (3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3cccnc3)nn2)[C@H](OCc2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C23H25F3N6O3/c1-22(2,3)35-21(33)31-12-18(32-11-17(29-30-32)16-5-4-8-27-10-16)19(13-31)34-14-15-6-7-20(28-9-15)23(24,25)26/h4-11,18-19H,12-14H2,1-3H3/t18-,19-/m1/s1
InChIKeyPVOQVTDHEFNTHF-RTBURBONSA-N
MW490.49 g/mol
LogP4.13
Rot. Bonds5

About tert-butyl (3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1-carboxylate (PubChem CID 166100922) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1-carboxylate
PubChem CID166100922
Molecular FormulaC23H25F3N6O3
Molecular Weight490.49 g/mol
Exact Mass490.19
IUPAC Nametert-butyl (3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3cccnc3)nn2)[C@H](OCc2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C23H25F3N6O3/c1-22(2,3)35-21(33)31-12-18(32-11-17(29-30-32)16-5-4-8-27-10-16)19(13-31)34-14-15-6-7-20(28-9-15)23(24,25)26/h4-11,18-19H,12-14H2,1-3H3/t18-,19-/m1/s1
InChIKeyPVOQVTDHEFNTHF-RTBURBONSA-N
XLogP4.13
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-(4-pyridin-3-yltriazol-1-yl)pyrrolidine-1-carboxylate
CID 174214530
(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylic acid
CID 174214546
tert-butyl 3-[4-(2-methylsulfanylpyrimidin-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214663
tert-butyl 3-[4-(oxan-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214595
tert-butyl 3-(3-cyanopyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214683
tert-butyl 3-pyridin-2-yloxy-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214557
tert-butyl (3R,4R)-3-(3-cyanopyrazol-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 166100611
tert-butyl 4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate
CID 163385767
2-[1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazol-4-yl]pyrazine
CID 166100772
tert-butyl (3R,4R)-3-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 172860829
tert-butyl (4S)-2,2-dioxo-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]oxathiazolidine-3-carboxylate
CID 87264270
5-[1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazol-4-yl]pyrimidine
CID 174214668

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1-carboxylate (CID 166100922) is tert-butyl (3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3cccnc3)nn2)[C@H](OCc2ccc(C(F)(F)F)nc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1-carboxylate?
The InChIKey is PVOQVTDHEFNTHF-RTBURBONSA-N. The full InChI is InChI=1S/C23H25F3N6O3/c1-22(2,3)35-21(33)31-12-18(32-11-17(29-30-32)16-5-4-8-27-10-16)19(13-31)34-14-15-6-7-20(28-9-15)23(24,25)26/h4-11,18-19H,12-14H2,1-3H3/t18-,19-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1-carboxylate has a molecular weight of 490.49 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166100922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).