(5S)-N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide

C16H13ClF4N4O3 — CID 166899295

IUPAC(5S)-N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESO=C1NC[C@@H](C(=O)NC(c2ccc(F)c(Cl)c2)c2cnn(CC(F)(F)F)c2)O1
InChIInChI=1S/C16H13ClF4N4O3/c17-10-3-8(1-2-11(10)18)13(24-14(26)12-5-22-15(27)28-12)9-4-23-25(6-9)7-16(19,20)21/h1-4,6,12-13H,5,7H2,(H,22,27)(H,24,26)/t12-,13?/m0/s1
InChIKeyBIFPMTOOKYNHNB-UEWDXFNNSA-N
MW420.75 g/mol
LogP2.55
Rot. Bonds5

About (5S)-N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide

(5S)-N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 166899295) has the molecular formula C16H13ClF4N4O3 and a molecular weight of 420.75 g/mol. Its IUPAC name is (5S)-N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
PubChem CID166899295
Molecular FormulaC16H13ClF4N4O3
Molecular Weight420.75 g/mol
Exact Mass420.06
IUPAC Name(5S)-N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESO=C1NC[C@@H](C(=O)NC(c2ccc(F)c(Cl)c2)c2cnn(CC(F)(F)F)c2)O1
InChIInChI=1S/C16H13ClF4N4O3/c17-10-3-8(1-2-11(10)18)13(24-14(26)12-5-22-15(27)28-12)9-4-23-25(6-9)7-16(19,20)21/h1-4,6,12-13H,5,7H2,(H,22,27)(H,24,26)/t12-,13?/m0/s1
InChIKeyBIFPMTOOKYNHNB-UEWDXFNNSA-N
XLogP2.55
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.75
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-N-[(3-chloro-4-fluorophenyl)-[5-fluoro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 162520678
N-[(R)-(4-chloro-3-methylphenyl)-(4-chlorophenyl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 175423866
(5S)-N-[(R)-(4-chloro-3-methylphenyl)-(4-chlorophenyl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 162520683
(5S)-N-[(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 162520581
(5S)-N-[(4-chlorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 162520644
(5S)-N-[(4-chlorophenyl)-(3-propan-2-ylphenyl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 166899546
N-[(4-chlorophenyl)-[6-(difluoromethyl)-5-fluoro-2-pyridinyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 162520732
(5S)-N-[(R)-(4-chlorophenyl)-(6-methoxy-3-pyridinyl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 162520721
(5S)-N-[(4-chlorophenyl)-(2,3-difluorophenyl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 162520725
N-[(3,5-dichlorophenyl)-phenylmethyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 168849441
(5S)-N-[(R)-(4-chloro-2-methoxyphenyl)-(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 162520720
N-[(S)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 175380301

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The IUPAC name of (5S)-N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide (CID 166899295) is (5S)-N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for (5S)-N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for (5S)-N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide is O=C1NC[C@@H](C(=O)NC(c2ccc(F)c(Cl)c2)c2cnn(CC(F)(F)F)c2)O1.
What is the InChIKey of (5S)-N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The InChIKey is BIFPMTOOKYNHNB-UEWDXFNNSA-N. The full InChI is InChI=1S/C16H13ClF4N4O3/c17-10-3-8(1-2-11(10)18)13(24-14(26)12-5-22-15(27)28-12)9-4-23-25(6-9)7-16(19,20)21/h1-4,6,12-13H,5,7H2,(H,22,27)(H,24,26)/t12-,13?/m0/s1.
What are the key properties of (5S)-N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
(5S)-N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 420.75 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 166899295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).