(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C18H16ClF4N5O3 — CID 166110690

IUPAC(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1cnc(OC(F)F)nc1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C18H16ClF4N5O3/c1-8-15(29)24-4-5-28(8)18(30)27-14(10-2-3-11(20)12(19)13(10)21)9-6-25-17(26-7-9)31-16(22)23/h2-3,6-8,14,16H,4-5H2,1H3,(H,24,29)(H,27,30)/t8-,14+/m1/s1
InChIKeyOBDFDQDAJBWPRA-CLAHSXSESA-N
MW461.80 g/mol
LogP2.63
Rot. Bonds5

About (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166110690) has the molecular formula C18H16ClF4N5O3 and a molecular weight of 461.80 g/mol. Its IUPAC name is (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID166110690
Molecular FormulaC18H16ClF4N5O3
Molecular Weight461.80 g/mol
Exact Mass461.09
IUPAC Name(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1cnc(OC(F)F)nc1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C18H16ClF4N5O3/c1-8-15(29)24-4-5-28(8)18(30)27-14(10-2-3-11(20)12(19)13(10)21)9-6-25-17(26-7-9)31-16(22)23/h2-3,6-8,14,16H,4-5H2,1H3,(H,24,29)(H,27,30)/t8-,14+/m1/s1
InChIKeyOBDFDQDAJBWPRA-CLAHSXSESA-N
XLogP2.63
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.80
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-[2-(difluoromethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166110690) is (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1cnc(OC(F)F)nc1)c1ccc(F)c(Cl)c1F.
What is the InChIKey of (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is OBDFDQDAJBWPRA-CLAHSXSESA-N. The full InChI is InChI=1S/C18H16ClF4N5O3/c1-8-15(29)24-4-5-28(8)18(30)27-14(10-2-3-11(20)12(19)13(10)21)9-6-25-17(26-7-9)31-16(22)23/h2-3,6-8,14,16H,4-5H2,1H3,(H,24,29)(H,27,30)/t8-,14+/m1/s1.
What are the key properties of (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 461.80 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166110690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).