(2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C19H15ClF6N4O2 — CID 166110801

IUPAC(2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)NC(c1cnc(C(F)(F)F)c(F)c1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C19H15ClF6N4O2/c1-8-17(31)27-4-5-30(8)18(32)29-15(10-2-3-11(21)13(20)14(10)23)9-6-12(22)16(28-7-9)19(24,25)26/h2-3,6-8,15H,4-5H2,1H3,(H,27,31)(H,29,32)/t8-,15?/m1/s1
InChIKeyKRAWTDCCWUXDMU-ARAKYBCZSA-N
MW480.80 g/mol
LogP3.79
Rot. Bonds3

About (2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166110801) has the molecular formula C19H15ClF6N4O2 and a molecular weight of 480.80 g/mol. Its IUPAC name is (2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID166110801
Molecular FormulaC19H15ClF6N4O2
Molecular Weight480.80 g/mol
Exact Mass480.08
IUPAC Name(2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)NC(c1cnc(C(F)(F)F)c(F)c1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C19H15ClF6N4O2/c1-8-17(31)27-4-5-30(8)18(32)29-15(10-2-3-11(21)13(20)14(10)23)9-6-12(22)16(28-7-9)19(24,25)26/h2-3,6-8,15H,4-5H2,1H3,(H,27,31)(H,29,32)/t8-,15?/m1/s1
InChIKeyKRAWTDCCWUXDMU-ARAKYBCZSA-N
XLogP3.79
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.80
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-(5-Chloro-2-fluorophenyl)-5-methyl-4-pyridinyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]acetamide
CID 145925651
N-(3-Chloro-benzyl)-2-[6-chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 11317308
2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(5-chloro-2-fluorophenyl)methyl]acetamide
CID 44277049
N-(3-chlorobenzyl)-2-(6-methyl-2-oxo-3-(2-(pyridin-2-yl)ethylamino)pyrazin-1(2H)-yl)acetamide
CID 51003505
3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(2-chloropyridin-3-yl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
CID 87285521
3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
CID 87285732
(3S)-N-[(3-chloro-2,4-difluorophenyl)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 164097966
1-[(5-Fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(3,3,3-trifluoropropyl)phenyl]methyl]urea
CID 168275156
1-[4-[[5-Chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 70793947
US10710967, Example 12
CID 155883239
US10710967, Example 162
CID 155883381
US11802122, Example 62A
CID 162520921

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166110801) is (2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)NC(c1cnc(C(F)(F)F)c(F)c1)c1ccc(F)c(Cl)c1F.
What is the InChIKey of (2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is KRAWTDCCWUXDMU-ARAKYBCZSA-N. The full InChI is InChI=1S/C19H15ClF6N4O2/c1-8-17(31)27-4-5-30(8)18(32)29-15(10-2-3-11(21)13(20)14(10)23)9-6-12(22)16(28-7-9)19(24,25)26/h2-3,6-8,15H,4-5H2,1H3,(H,27,31)(H,29,32)/t8-,15?/m1/s1.
What are the key properties of (2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 480.80 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166110801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).