N-[2-oxo-2-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide

C21H18F3N5O3 — CID 66591713

IUPACN-[2-oxo-2-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
SMILESO=C(NCC(=O)N1CC(Oc2cccc(C(F)(F)F)c2)C1)c1cc(-c2cccnc2)n[nH]1
InChIInChI=1S/C21H18F3N5O3/c22-21(23,24)14-4-1-5-15(7-14)32-16-11-29(12-16)19(30)10-26-20(31)18-8-17(27-28-18)13-3-2-6-25-9-13/h1-9,16H,10-12H2,(H,26,31)(H,27,28)
InChIKeyXRMNPYZNSRUEEW-UHFFFAOYSA-N
MW445.40 g/mol
LogP2.51
Rot. Bonds6

About N-[2-oxo-2-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide

N-[2-oxo-2-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide (PubChem CID 66591713) has the molecular formula C21H18F3N5O3 and a molecular weight of 445.40 g/mol. Its IUPAC name is N-[2-oxo-2-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
PubChem CID66591713
Molecular FormulaC21H18F3N5O3
Molecular Weight445.40 g/mol
Exact Mass445.14
IUPAC NameN-[2-oxo-2-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
SMILESO=C(NCC(=O)N1CC(Oc2cccc(C(F)(F)F)c2)C1)c1cc(-c2cccnc2)n[nH]1
InChIInChI=1S/C21H18F3N5O3/c22-21(23,24)14-4-1-5-15(7-14)32-16-11-29(12-16)19(30)10-26-20(31)18-8-17(27-28-18)13-3-2-6-25-9-13/h1-9,16H,10-12H2,(H,26,31)(H,27,28)
InChIKeyXRMNPYZNSRUEEW-UHFFFAOYSA-N
XLogP2.51
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-hydroxyphenyl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]-1H-pyrazole-5-carboxamide
CID 142705686
2-amino-1-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]ethanone
CID 67479763
N-[2-[4-[2-fluoro-4-(trifluoromethyl)anilino]piperidin-1-yl]-2-oxoethyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 142705665
2-pyridin-3-yl-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 70736464
1-(3-pyridin-4-yloxyazetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 155800940
N-prop-2-ynyl-3-[3-(trifluoromethyl)phenoxy]azetidine-1-carboxamide
CID 15053421
[3-(3-ethylphenoxy)azetidin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone
CID 70754674
[4-(4-chlorophenoxy)piperidin-1-yl]-(3-pyridin-3-yl-1H-pyrazol-5-yl)methanone
CID 166328912
methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
CID 121205112
2-amino-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 66591548
2,2,2-trifluoroacetic acid;3-[3-(trifluoromethyl)phenoxy]azetidine
CID 130472690
methyl 4-[2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]acetyl]piperazine-2-carboxylate;hydrochloride
CID 67547916

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-oxo-2-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide (CID 66591713) is N-[2-oxo-2-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-oxo-2-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-oxo-2-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide is O=C(NCC(=O)N1CC(Oc2cccc(C(F)(F)F)c2)C1)c1cc(-c2cccnc2)n[nH]1.
What is the InChIKey of N-[2-oxo-2-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide?
The InChIKey is XRMNPYZNSRUEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3/c22-21(23,24)14-4-1-5-15(7-14)32-16-11-29(12-16)19(30)10-26-20(31)18-8-17(27-28-18)13-3-2-6-25-9-13/h1-9,16H,10-12H2,(H,26,31)(H,27,28).
What are the key properties of N-[2-oxo-2-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide?
N-[2-oxo-2-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide has a molecular weight of 445.40 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 66591713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).