(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C18H18ClF4N5O2 — CID 166110707

IUPAC(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(F)c(Cl)c1)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C18H18ClF4N5O2/c1-9-16(29)24-5-6-28(9)17(30)25-15(10-3-4-12(20)11(19)7-10)13-8-14(18(21,22)23)26-27(13)2/h3-4,7-9,15H,5-6H2,1-2H3,(H,24,29)(H,25,30)/t9-,15+/m1/s1
InChIKeyOHLGZZUATLKNDE-PSLIRLAXSA-N
MW447.82 g/mol
LogP2.85
Rot. Bonds3

About (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166110707) has the molecular formula C18H18ClF4N5O2 and a molecular weight of 447.82 g/mol. Its IUPAC name is (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID166110707
Molecular FormulaC18H18ClF4N5O2
Molecular Weight447.82 g/mol
Exact Mass447.11
IUPAC Name(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(F)c(Cl)c1)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C18H18ClF4N5O2/c1-9-16(29)24-5-6-28(9)17(30)25-15(10-3-4-12(20)11(19)7-10)13-8-14(18(21,22)23)26-27(13)2/h3-4,7-9,15H,5-6H2,1-2H3,(H,24,29)(H,25,30)/t9-,15+/m1/s1
InChIKeyOHLGZZUATLKNDE-PSLIRLAXSA-N
XLogP2.85
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.82
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166110707) is (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(F)c(Cl)c1)c1cc(C(F)(F)F)nn1C.
What is the InChIKey of (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is OHLGZZUATLKNDE-PSLIRLAXSA-N. The full InChI is InChI=1S/C18H18ClF4N5O2/c1-9-16(29)24-5-6-28(9)17(30)25-15(10-3-4-12(20)11(19)7-10)13-8-14(18(21,22)23)26-27(13)2/h3-4,7-9,15H,5-6H2,1-2H3,(H,24,29)(H,25,30)/t9-,15+/m1/s1.
What are the key properties of (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 447.82 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166110707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).