(2R)-N-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C18H15ClF6N4O4 — CID 166110716

IUPAC(2R)-N-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(OC(F)(F)F)c(Cl)c1)c1coc(C(F)(F)F)n1
InChIInChI=1S/C18H15ClF6N4O4/c1-8-14(30)26-4-5-29(8)16(31)28-13(11-7-32-15(27-11)17(20,21)22)9-2-3-12(10(19)6-9)33-18(23,24)25/h2-3,6-8,13H,4-5H2,1H3,(H,26,30)(H,28,31)/t8-,13+/m1/s1
InChIKeyKFZLYMQXGSMPLA-OQPBUACISA-N
MW500.78 g/mol
LogP3.86
Rot. Bonds4

About (2R)-N-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2R)-N-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166110716) has the molecular formula C18H15ClF6N4O4 and a molecular weight of 500.78 g/mol. Its IUPAC name is (2R)-N-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID166110716
Molecular FormulaC18H15ClF6N4O4
Molecular Weight500.78 g/mol
Exact Mass500.07
IUPAC Name(2R)-N-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(OC(F)(F)F)c(Cl)c1)c1coc(C(F)(F)F)n1
InChIInChI=1S/C18H15ClF6N4O4/c1-8-14(30)26-4-5-29(8)16(31)28-13(11-7-32-15(27-11)17(20,21)22)9-2-3-12(10(19)6-9)33-18(23,24)25/h2-3,6-8,13H,4-5H2,1H3,(H,26,30)(H,28,31)/t8-,13+/m1/s1
InChIKeyKFZLYMQXGSMPLA-OQPBUACISA-N
XLogP3.86
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.78
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166110716) is (2R)-N-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(OC(F)(F)F)c(Cl)c1)c1coc(C(F)(F)F)n1.
What is the InChIKey of (2R)-N-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is KFZLYMQXGSMPLA-OQPBUACISA-N. The full InChI is InChI=1S/C18H15ClF6N4O4/c1-8-14(30)26-4-5-29(8)16(31)28-13(11-7-32-15(27-11)17(20,21)22)9-2-3-12(10(19)6-9)33-18(23,24)25/h2-3,6-8,13H,4-5H2,1H3,(H,26,30)(H,28,31)/t8-,13+/m1/s1.
What are the key properties of (2R)-N-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 500.78 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166110716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).