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

C19H15ClF6N4O2 — CID 167173901

IUPACN-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESCC1C(=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)
InChIKeyKRAWTDCCWUXDMU-UHFFFAOYSA-N
MW480.80 g/mol
LogP3.79
Rot. Bonds3

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

N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 167173901) has the molecular formula C19H15ClF6N4O2 and a molecular weight of 480.80 g/mol. Its IUPAC name is N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID167173901
Molecular FormulaC19H15ClF6N4O2
Molecular Weight480.80 g/mol
Exact Mass480.08
IUPAC NameN-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESCC1C(=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)
InChIKeyKRAWTDCCWUXDMU-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 167173901) is 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 N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is CC1C(=O)NCCN1C(=O)NC(c1cnc(C(F)(F)F)c(F)c1)c1ccc(F)c(Cl)c1F.
What is the InChIKey of N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is KRAWTDCCWUXDMU-UHFFFAOYSA-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).
What are the key properties of N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
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 N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 167173901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).