tert-butyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-(4-pyridin-3-yltriazol-1-yl)pyrrolidine-1-carboxylate

C24H25ClF3N5O3 — CID 174214530

IUPACtert-butyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-(4-pyridin-3-yltriazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2cc(C(F)(F)F)ccc2Cl)C(n2cc(-c3cccnc3)nn2)C1
InChIInChI=1S/C24H25ClF3N5O3/c1-23(2,3)36-22(34)32-12-20(33-11-19(30-31-33)15-5-4-8-29-10-15)21(13-32)35-14-16-9-17(24(26,27)28)6-7-18(16)25/h4-11,20-21H,12-14H2,1-3H3
InChIKeyLQEJBMUPZWEUHA-UHFFFAOYSA-N
MW523.94 g/mol
LogP5.39
Rot. Bonds5

About tert-butyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-(4-pyridin-3-yltriazol-1-yl)pyrrolidine-1-carboxylate

tert-butyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-(4-pyridin-3-yltriazol-1-yl)pyrrolidine-1-carboxylate (PubChem CID 174214530) has the molecular formula C24H25ClF3N5O3 and a molecular weight of 523.94 g/mol. Its IUPAC name is tert-butyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-(4-pyridin-3-yltriazol-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-(4-pyridin-3-yltriazol-1-yl)pyrrolidine-1-carboxylate
PubChem CID174214530
Molecular FormulaC24H25ClF3N5O3
Molecular Weight523.94 g/mol
Exact Mass523.16
IUPAC Nametert-butyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-(4-pyridin-3-yltriazol-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2cc(C(F)(F)F)ccc2Cl)C(n2cc(-c3cccnc3)nn2)C1
InChIInChI=1S/C24H25ClF3N5O3/c1-23(2,3)36-22(34)32-12-20(33-11-19(30-31-33)15-5-4-8-29-10-15)21(13-32)35-14-16-9-17(24(26,27)28)6-7-18(16)25/h4-11,20-21H,12-14H2,1-3H3
InChIKeyLQEJBMUPZWEUHA-UHFFFAOYSA-N
XLogP5.39
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.94
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1-carboxylate
CID 166100922
(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 (3R,4R)-3-(3-cyanopyrazol-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 166100611
tert-butyl 3-(3-cyanopyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214683
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]sulfanylazetidine-1-carboxylate
CID 155142117
tert-butyl 3-pyridin-2-yloxy-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214557
tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate
CID 162746154
tert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate
CID 122199847
tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate
CID 150216462
tert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate
CID 104969700

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-(4-pyridin-3-yltriazol-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-(4-pyridin-3-yltriazol-1-yl)pyrrolidine-1-carboxylate (CID 174214530) is tert-butyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-(4-pyridin-3-yltriazol-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-(4-pyridin-3-yltriazol-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-(4-pyridin-3-yltriazol-1-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCc2cc(C(F)(F)F)ccc2Cl)C(n2cc(-c3cccnc3)nn2)C1.
What is the InChIKey of tert-butyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-(4-pyridin-3-yltriazol-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is LQEJBMUPZWEUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N5O3/c1-23(2,3)36-22(34)32-12-20(33-11-19(30-31-33)15-5-4-8-29-10-15)21(13-32)35-14-16-9-17(24(26,27)28)6-7-18(16)25/h4-11,20-21H,12-14H2,1-3H3.
What are the key properties of tert-butyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-(4-pyridin-3-yltriazol-1-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-(4-pyridin-3-yltriazol-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 523.94 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-(4-pyridin-3-yltriazol-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 174214530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).