N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-1-pyrrolidin-3-yltriazole-4-carboxamide

C21H25F3N6O3 — CID 142705693

IUPACN-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-1-pyrrolidin-3-yltriazole-4-carboxamide
SMILESO=C(NCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1)c1cn(C2CCNC2)nn1
InChIInChI=1S/C21H25F3N6O3/c22-21(23,24)14-1-3-16(4-2-14)33-17-6-9-29(10-7-17)19(31)12-26-20(32)18-13-30(28-27-18)15-5-8-25-11-15/h1-4,13,15,17,25H,5-12H2,(H,26,32)
InChIKeyAGZCLTMSXQKNHE-UHFFFAOYSA-N
MW466.46 g/mol
LogP1.63
Rot. Bonds6

About N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-1-pyrrolidin-3-yltriazole-4-carboxamide

N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-1-pyrrolidin-3-yltriazole-4-carboxamide (PubChem CID 142705693) has the molecular formula C21H25F3N6O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-1-pyrrolidin-3-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-1-pyrrolidin-3-yltriazole-4-carboxamide
PubChem CID142705693
Molecular FormulaC21H25F3N6O3
Molecular Weight466.46 g/mol
Exact Mass466.19
IUPAC NameN-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-1-pyrrolidin-3-yltriazole-4-carboxamide
SMILESO=C(NCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1)c1cn(C2CCNC2)nn1
InChIInChI=1S/C21H25F3N6O3/c22-21(23,24)14-1-3-16(4-2-14)33-17-6-9-29(10-7-17)19(31)12-26-20(32)18-13-30(28-27-18)15-5-8-25-11-15/h1-4,13,15,17,25H,5-12H2,(H,26,32)
InChIKeyAGZCLTMSXQKNHE-UHFFFAOYSA-N
XLogP1.63
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-fluorophenyl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]triazole-4-carboxamide
CID 142705657
1-piperidin-4-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide;hydrochloride
CID 119736753
5-(4-fluorophenyl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-1,2-oxazole-3-carboxamide
CID 142705661
methyl 2-[(1-piperidin-4-yltriazole-4-carbonyl)amino]acetate
CID 63283122
ethyl 2-[(1-piperidin-4-yltriazole-4-carbonyl)amino]acetate
CID 63283121
methyl 2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]acetate
CID 79317214
N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119771408
3-(3-hydroxyphenyl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-1H-pyrazole-5-carboxamide
CID 142705686
N-[2-[4-[2-fluoro-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-oxoethyl]-1-pyridin-3-yltriazole-4-carboxamide
CID 142705632
1-piperidin-4-yl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]triazole-4-carboxamide
CID 119721502
1-piperidin-4-yl-N-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxamide
CID 119698612
methyl 1-[(3S)-pyrrolidin-3-yl]triazole-4-carboxylate
CID 97297705

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-1-pyrrolidin-3-yltriazole-4-carboxamide?
The IUPAC name of N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-1-pyrrolidin-3-yltriazole-4-carboxamide (CID 142705693) is N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-1-pyrrolidin-3-yltriazole-4-carboxamide.
What is the SMILES notation for N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-1-pyrrolidin-3-yltriazole-4-carboxamide?
The canonical SMILES for N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-1-pyrrolidin-3-yltriazole-4-carboxamide is O=C(NCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1)c1cn(C2CCNC2)nn1.
What is the InChIKey of N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-1-pyrrolidin-3-yltriazole-4-carboxamide?
The InChIKey is AGZCLTMSXQKNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O3/c22-21(23,24)14-1-3-16(4-2-14)33-17-6-9-29(10-7-17)19(31)12-26-20(32)18-13-30(28-27-18)15-5-8-25-11-15/h1-4,13,15,17,25H,5-12H2,(H,26,32).
What are the key properties of N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-1-pyrrolidin-3-yltriazole-4-carboxamide?
N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-1-pyrrolidin-3-yltriazole-4-carboxamide has a molecular weight of 466.46 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-1-pyrrolidin-3-yltriazole-4-carboxamide is sourced from PubChem (CID 142705693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).