(2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C17H14ClF5N4O2S — CID 166110818

IUPAC(2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1cnc(C(F)(F)F)s1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C17H14ClF5N4O2S/c1-7-14(28)24-4-5-27(7)16(29)26-13(8-2-3-9(19)11(18)12(8)20)10-6-25-15(30-10)17(21,22)23/h2-3,6-7,13H,4-5H2,1H3,(H,24,28)(H,26,29)/t7-,13-/m1/s1
InChIKeyORVMDWAJPVRLHI-FUXBKTLASA-N
MW468.84 g/mol
LogP3.71
Rot. Bonds3

About (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166110818) has the molecular formula C17H14ClF5N4O2S and a molecular weight of 468.84 g/mol. Its IUPAC name is (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID166110818
Molecular FormulaC17H14ClF5N4O2S
Molecular Weight468.84 g/mol
Exact Mass468.04
IUPAC Name(2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1cnc(C(F)(F)F)s1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C17H14ClF5N4O2S/c1-7-14(28)24-4-5-27(7)16(29)26-13(8-2-3-9(19)11(18)12(8)20)10-6-25-15(30-10)17(21,22)23/h2-3,6-7,13H,4-5H2,1H3,(H,24,28)(H,26,29)/t7-,13-/m1/s1
InChIKeyORVMDWAJPVRLHI-FUXBKTLASA-N
XLogP3.71
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.84
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166110818) is (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-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)s1)c1ccc(F)c(Cl)c1F.
What is the InChIKey of (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is ORVMDWAJPVRLHI-FUXBKTLASA-N. The full InChI is InChI=1S/C17H14ClF5N4O2S/c1-7-14(28)24-4-5-27(7)16(29)26-13(8-2-3-9(19)11(18)12(8)20)10-6-25-15(30-10)17(21,22)23/h2-3,6-7,13H,4-5H2,1H3,(H,24,28)(H,26,29)/t7-,13-/m1/s1.
What are the key properties of (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 468.84 g/mol, XLogP of 3.71, 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-2,4-difluorophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166110818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).