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

C19H15Cl2F5N4O2 — CID 166110743

IUPAC(2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-chloro-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(Cl)c1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C19H15Cl2F5N4O2/c1-8-17(31)27-4-5-30(8)18(32)29-15(10-2-3-12(22)13(21)14(10)23)9-6-11(20)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
InChIKeyINOKYFNQUHORKQ-ARAKYBCZSA-N
MW497.25 g/mol
LogP4.30
Rot. Bonds3

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

(2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166110743) has the molecular formula C19H15Cl2F5N4O2 and a molecular weight of 497.25 g/mol. Its IUPAC name is (2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID166110743
Molecular FormulaC19H15Cl2F5N4O2
Molecular Weight497.25 g/mol
Exact Mass496.05
IUPAC Name(2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-chloro-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(Cl)c1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C19H15Cl2F5N4O2/c1-8-17(31)27-4-5-30(8)18(32)29-15(10-2-3-12(22)13(21)14(10)23)9-6-11(20)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
InChIKeyINOKYFNQUHORKQ-ARAKYBCZSA-N
XLogP4.30
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.25
LogP ≤ 54.30
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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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166110743) is (2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-chloro-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-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-chloro-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(Cl)c1)c1ccc(F)c(Cl)c1F.
What is the InChIKey of (2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is INOKYFNQUHORKQ-ARAKYBCZSA-N. The full InChI is InChI=1S/C19H15Cl2F5N4O2/c1-8-17(31)27-4-5-30(8)18(32)29-15(10-2-3-12(22)13(21)14(10)23)9-6-11(20)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-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 497.25 g/mol, XLogP of 4.30, 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-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166110743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).