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

C19H16ClF5N4O3 — CID 171573654

IUPAC(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(OC(F)(F)F)nc1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C19H16ClF5N4O3/c1-9-17(30)26-6-7-29(9)18(31)28-16(11-3-4-12(21)14(20)15(11)22)10-2-5-13(27-8-10)32-19(23,24)25/h2-5,8-9,16H,6-7H2,1H3,(H,26,30)(H,28,31)/t9-,16+/m1/s1
InChIKeyZUFAEBBATXTTLG-ABKXIKBNSA-N
MW478.81 g/mol
LogP3.53
Rot. Bonds4

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

(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 171573654) has the molecular formula C19H16ClF5N4O3 and a molecular weight of 478.81 g/mol. Its IUPAC name is (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID171573654
Molecular FormulaC19H16ClF5N4O3
Molecular Weight478.81 g/mol
Exact Mass478.08
IUPAC Name(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(OC(F)(F)F)nc1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C19H16ClF5N4O3/c1-9-17(30)26-6-7-29(9)18(31)28-16(11-3-4-12(21)14(20)15(11)22)10-2-5-13(27-8-10)32-19(23,24)25/h2-5,8-9,16H,6-7H2,1H3,(H,26,30)(H,28,31)/t9-,16+/m1/s1
InChIKeyZUFAEBBATXTTLG-ABKXIKBNSA-N
XLogP3.53
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.81
LogP ≤ 53.53
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-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 171573654) is (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(OC(F)(F)F)nc1)c1ccc(F)c(Cl)c1F.
What is the InChIKey of (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is ZUFAEBBATXTTLG-ABKXIKBNSA-N. The full InChI is InChI=1S/C19H16ClF5N4O3/c1-9-17(30)26-6-7-29(9)18(31)28-16(11-3-4-12(21)14(20)15(11)22)10-2-5-13(27-8-10)32-19(23,24)25/h2-5,8-9,16H,6-7H2,1H3,(H,26,30)(H,28,31)/t9-,16+/m1/s1.
What are the key properties of (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 478.81 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 171573654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).