2-[4-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid

C18H18F3N3O4 — CID 119215328

IUPAC2-[4-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2ccn(-c3cccc(C(F)(F)F)c3)n2)CCOCC1
InChIInChI=1S/C18H18F3N3O4/c19-18(20,21)12-2-1-3-13(10-12)24-7-4-14(23-24)16(27)22-17(11-15(25)26)5-8-28-9-6-17/h1-4,7,10H,5-6,8-9,11H2,(H,22,27)(H,25,26)
InChIKeyKUONTPWQEPUQAP-UHFFFAOYSA-N
MW397.35 g/mol
LogP2.64
Rot. Bonds5

About 2-[4-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid

2-[4-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid (PubChem CID 119215328) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is 2-[4-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid
PubChem CID119215328
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name2-[4-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2ccn(-c3cccc(C(F)(F)F)c3)n2)CCOCC1
InChIInChI=1S/C18H18F3N3O4/c19-18(20,21)12-2-1-3-13(10-12)24-7-4-14(23-24)16(27)22-17(11-15(25)26)5-8-28-9-6-17/h1-4,7,10H,5-6,8-9,11H2,(H,22,27)(H,25,26)
InChIKeyKUONTPWQEPUQAP-UHFFFAOYSA-N
XLogP2.64
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid
CID 119215495
N-[2-(methylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 119504405
N-[2-(methylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
CID 119504404
(2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid
CID 119360865
N-[(3-carbamoylazetidin-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 167745262
3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid
CID 119211933
N-(1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 56793948
N-[1-(aminomethyl)cyclopentyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 119565658
1-(3-fluorophenyl)-N-[(2S)-2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3-carboxamide
CID 52833946
2-[4-(quinoxaline-2-carbonylamino)oxan-4-yl]acetic acid
CID 119214947
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 102557711
N-(2-methylpiperidin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
CID 120573393

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid (CID 119215328) is 2-[4-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid is O=C(O)CC1(NC(=O)c2ccn(-c3cccc(C(F)(F)F)c3)n2)CCOCC1.
What is the InChIKey of 2-[4-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid?
The InChIKey is KUONTPWQEPUQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c19-18(20,21)12-2-1-3-13(10-12)24-7-4-14(23-24)16(27)22-17(11-15(25)26)5-8-28-9-6-17/h1-4,7,10H,5-6,8-9,11H2,(H,22,27)(H,25,26).
What are the key properties of 2-[4-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid?
2-[4-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid has a molecular weight of 397.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119215328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).