3-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[1-(trifluoromethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide

C16H11ClF6N4O4 — CID 168849433

IUPAC3-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[1-(trifluoromethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESNC(=O)C1CN([C@@H](c2ccc(OC(F)(F)F)c(Cl)c2)c2cnn(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C16H11ClF6N4O4/c17-9-3-7(1-2-10(9)31-16(21,22)23)12(8-4-25-27(5-8)15(18,19)20)26-6-11(13(24)28)30-14(26)29/h1-5,11-12H,6H2,(H2,24,28)/t11?,12-/m0/s1
InChIKeyOTRHMZKXVBZVMR-KIYNQFGBSA-N
MW472.73 g/mol
LogP3.31
Rot. Bonds5

About 3-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[1-(trifluoromethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide

3-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[1-(trifluoromethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 168849433) has the molecular formula C16H11ClF6N4O4 and a molecular weight of 472.73 g/mol. Its IUPAC name is 3-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[1-(trifluoromethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name3-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[1-(trifluoromethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
PubChem CID168849433
Molecular FormulaC16H11ClF6N4O4
Molecular Weight472.73 g/mol
Exact Mass472.04
IUPAC Name3-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[1-(trifluoromethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESNC(=O)C1CN([C@@H](c2ccc(OC(F)(F)F)c(Cl)c2)c2cnn(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C16H11ClF6N4O4/c17-9-3-7(1-2-10(9)31-16(21,22)23)12(8-4-25-27(5-8)15(18,19)20)26-6-11(13(24)28)30-14(26)29/h1-5,11-12H,6H2,(H2,24,28)/t11?,12-/m0/s1
InChIKeyOTRHMZKXVBZVMR-KIYNQFGBSA-N
XLogP3.31
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.73
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(S)-(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 168849352
3-[(R)-(3-chloro-4-fluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 168849346
3-[(R)-(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 168849321
3-[(R)-(4-chlorophenyl)-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 168849449
methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171208232
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171227788
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171242411
1-[(S)-(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 168849478
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-1-amine
CID 171208200
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
CID 171208195
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-1-amine
CID 171227782
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol
CID 171263526

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[1-(trifluoromethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The IUPAC name of 3-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[1-(trifluoromethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide (CID 168849433) is 3-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[1-(trifluoromethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for 3-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[1-(trifluoromethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for 3-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[1-(trifluoromethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide is NC(=O)C1CN([C@@H](c2ccc(OC(F)(F)F)c(Cl)c2)c2cnn(C(F)(F)F)c2)C(=O)O1.
What is the InChIKey of 3-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[1-(trifluoromethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The InChIKey is OTRHMZKXVBZVMR-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H11ClF6N4O4/c17-9-3-7(1-2-10(9)31-16(21,22)23)12(8-4-25-27(5-8)15(18,19)20)26-6-11(13(24)28)30-14(26)29/h1-5,11-12H,6H2,(H2,24,28)/t11?,12-/m0/s1.
What are the key properties of 3-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[1-(trifluoromethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
3-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[1-(trifluoromethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 472.73 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[1-(trifluoromethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 168849433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).