(2R)-N-[(2-chlorophenyl)methyl]-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxopiperazine-2-carboxamide

C27H27Cl3N4O4 — CID 57396319

IUPAC(2R)-N-[(2-chlorophenyl)methyl]-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxopiperazine-2-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc(N3C(=O)CNC[C@@H]3C(=O)N(C)Cc3ccccc3Cl)cn2)c(Cl)c1
InChIInChI=1S/C27H27Cl3N4O4/c1-17-11-21(29)26(22(30)12-17)38-10-9-37-24-8-7-19(13-32-24)34-23(14-31-15-25(34)35)27(36)33(2)16-18-5-3-4-6-20(18)28/h3-8,11-13,23,31H,9-10,14-16H2,1-2H3/t23-/m1/s1
InChIKeyOUJQXQIQFCPDQB-HSZRJFAPSA-N
MW577.90 g/mol
LogP4.77
Rot. Bonds9

About (2R)-N-[(2-chlorophenyl)methyl]-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxopiperazine-2-carboxamide

(2R)-N-[(2-chlorophenyl)methyl]-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxopiperazine-2-carboxamide (PubChem CID 57396319) has the molecular formula C27H27Cl3N4O4 and a molecular weight of 577.90 g/mol. Its IUPAC name is (2R)-N-[(2-chlorophenyl)methyl]-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2-chlorophenyl)methyl]-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxopiperazine-2-carboxamide
PubChem CID57396319
Molecular FormulaC27H27Cl3N4O4
Molecular Weight577.90 g/mol
Exact Mass576.11
IUPAC Name(2R)-N-[(2-chlorophenyl)methyl]-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxopiperazine-2-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc(N3C(=O)CNC[C@@H]3C(=O)N(C)Cc3ccccc3Cl)cn2)c(Cl)c1
InChIInChI=1S/C27H27Cl3N4O4/c1-17-11-21(29)26(22(30)12-17)38-10-9-37-24-8-7-19(13-32-24)34-23(14-31-15-25(34)35)27(36)33(2)16-18-5-3-4-6-20(18)28/h3-8,11-13,23,31H,9-10,14-16H2,1-2H3/t23-/m1/s1
InChIKeyOUJQXQIQFCPDQB-HSZRJFAPSA-N
XLogP4.77
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.90
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2-chlorophenyl)methyl]-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2R)-N-[(2-chlorophenyl)methyl]-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxopiperazine-2-carboxamide (CID 57396319) is (2R)-N-[(2-chlorophenyl)methyl]-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2-chlorophenyl)methyl]-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2-chlorophenyl)methyl]-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxopiperazine-2-carboxamide is Cc1cc(Cl)c(OCCOc2ccc(N3C(=O)CNC[C@@H]3C(=O)N(C)Cc3ccccc3Cl)cn2)c(Cl)c1.
What is the InChIKey of (2R)-N-[(2-chlorophenyl)methyl]-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxopiperazine-2-carboxamide?
The InChIKey is OUJQXQIQFCPDQB-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H27Cl3N4O4/c1-17-11-21(29)26(22(30)12-17)38-10-9-37-24-8-7-19(13-32-24)34-23(14-31-15-25(34)35)27(36)33(2)16-18-5-3-4-6-20(18)28/h3-8,11-13,23,31H,9-10,14-16H2,1-2H3/t23-/m1/s1.
What are the key properties of (2R)-N-[(2-chlorophenyl)methyl]-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxopiperazine-2-carboxamide?
(2R)-N-[(2-chlorophenyl)methyl]-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxopiperazine-2-carboxamide has a molecular weight of 577.90 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2-chlorophenyl)methyl]-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-N-methyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 57396319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).