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

C19H17ClF4N4O2 — CID 166110822

IUPAC(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(difluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(C(F)F)nc1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C19H17ClF4N4O2/c1-9-18(29)25-6-7-28(9)19(30)27-16(10-2-5-13(17(23)24)26-8-10)11-3-4-12(21)14(20)15(11)22/h2-5,8-9,16-17H,6-7H2,1H3,(H,25,29)(H,27,30)/t9-,16+/m1/s1
InChIKeyDCQSJPUPYAGRAZ-ABKXIKBNSA-N
MW444.82 g/mol
LogP3.57
Rot. Bonds4

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

(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(difluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166110822) has the molecular formula C19H17ClF4N4O2 and a molecular weight of 444.82 g/mol. Its IUPAC name is (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(difluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(difluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID166110822
Molecular FormulaC19H17ClF4N4O2
Molecular Weight444.82 g/mol
Exact Mass444.10
IUPAC Name(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(difluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(C(F)F)nc1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C19H17ClF4N4O2/c1-9-18(29)25-6-7-28(9)19(30)27-16(10-2-5-13(17(23)24)26-8-10)11-3-4-12(21)14(20)15(11)22/h2-5,8-9,16-17H,6-7H2,1H3,(H,25,29)(H,27,30)/t9-,16+/m1/s1
InChIKeyDCQSJPUPYAGRAZ-ABKXIKBNSA-N
XLogP3.57
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.82
LogP ≤ 53.57
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-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(difluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(difluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166110822) is (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(difluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(difluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(difluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(C(F)F)nc1)c1ccc(F)c(Cl)c1F.
What is the InChIKey of (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(difluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is DCQSJPUPYAGRAZ-ABKXIKBNSA-N. The full InChI is InChI=1S/C19H17ClF4N4O2/c1-9-18(29)25-6-7-28(9)19(30)27-16(10-2-5-13(17(23)24)26-8-10)11-3-4-12(21)14(20)15(11)22/h2-5,8-9,16-17H,6-7H2,1H3,(H,25,29)(H,27,30)/t9-,16+/m1/s1.
What are the key properties of (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(difluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(difluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 444.82 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(difluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166110822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).