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

C18H16ClF4N5O2 — CID 166110887

IUPAC(2R)-N-[(R)-(3-chloro-4-fluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1cnc(C(F)(F)F)nc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H16ClF4N5O2/c1-9-15(29)24-4-5-28(9)17(30)27-14(10-2-3-13(20)12(19)6-10)11-7-25-16(26-8-11)18(21,22)23/h2-3,6-9,14H,4-5H2,1H3,(H,24,29)(H,27,30)/t9-,14-/m1/s1
InChIKeyRBMGGLYHFCNJIA-YMTOWFKASA-N
MW445.80 g/mol
LogP2.91
Rot. Bonds3

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

(2R)-N-[(R)-(3-chloro-4-fluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166110887) has the molecular formula C18H16ClF4N5O2 and a molecular weight of 445.80 g/mol. Its IUPAC name is (2R)-N-[(R)-(3-chloro-4-fluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(R)-(3-chloro-4-fluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID166110887
Molecular FormulaC18H16ClF4N5O2
Molecular Weight445.80 g/mol
Exact Mass445.09
IUPAC Name(2R)-N-[(R)-(3-chloro-4-fluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1cnc(C(F)(F)F)nc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H16ClF4N5O2/c1-9-15(29)24-4-5-28(9)17(30)27-14(10-2-3-13(20)12(19)6-10)11-7-25-16(26-8-11)18(21,22)23/h2-3,6-9,14H,4-5H2,1H3,(H,24,29)(H,27,30)/t9-,14-/m1/s1
InChIKeyRBMGGLYHFCNJIA-YMTOWFKASA-N
XLogP2.91
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.80
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[(R)-(3-chloro-4-fluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(R)-(3-chloro-4-fluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(R)-(3-chloro-4-fluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166110887) is (2R)-N-[(R)-(3-chloro-4-fluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(R)-(3-chloro-4-fluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(R)-(3-chloro-4-fluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1cnc(C(F)(F)F)nc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of (2R)-N-[(R)-(3-chloro-4-fluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is RBMGGLYHFCNJIA-YMTOWFKASA-N. The full InChI is InChI=1S/C18H16ClF4N5O2/c1-9-15(29)24-4-5-28(9)17(30)27-14(10-2-3-13(20)12(19)6-10)11-7-25-16(26-8-11)18(21,22)23/h2-3,6-9,14H,4-5H2,1H3,(H,24,29)(H,27,30)/t9-,14-/m1/s1.
What are the key properties of (2R)-N-[(R)-(3-chloro-4-fluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[(R)-(3-chloro-4-fluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 445.80 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(R)-(3-chloro-4-fluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166110887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).