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

C29H29Cl3N4O4 — CID 57390746

IUPAC(2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc(N3C(=O)CNC[C@@H]3C(=O)N(Cc3cccc(Cl)c3)C3CC3)cn2)c(Cl)c1
InChIInChI=1S/C29H29Cl3N4O4/c1-18-11-23(31)28(24(32)12-18)40-10-9-39-26-8-7-22(14-34-26)36-25(15-33-16-27(36)37)29(38)35(21-5-6-21)17-19-3-2-4-20(30)13-19/h2-4,7-8,11-14,21,25,33H,5-6,9-10,15-17H2,1H3/t25-/m1/s1
InChIKeyBPQQZIBQCCMFPW-RUZDIDTESA-N
MW603.93 g/mol
LogP5.30
Rot. Bonds10

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

(2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide (PubChem CID 57390746) has the molecular formula C29H29Cl3N4O4 and a molecular weight of 603.93 g/mol. Its IUPAC name is (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide
PubChem CID57390746
Molecular FormulaC29H29Cl3N4O4
Molecular Weight603.93 g/mol
Exact Mass602.13
IUPAC Name(2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc(N3C(=O)CNC[C@@H]3C(=O)N(Cc3cccc(Cl)c3)C3CC3)cn2)c(Cl)c1
InChIInChI=1S/C29H29Cl3N4O4/c1-18-11-23(31)28(24(32)12-18)40-10-9-39-26-8-7-22(14-34-26)36-25(15-33-16-27(36)37)29(38)35(21-5-6-21)17-19-3-2-4-20(30)13-19/h2-4,7-8,11-14,21,25,33H,5-6,9-10,15-17H2,1H3/t25-/m1/s1
InChIKeyBPQQZIBQCCMFPW-RUZDIDTESA-N
XLogP5.30
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.93
LogP ≤ 55.30
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-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide (CID 57390746) is (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide is Cc1cc(Cl)c(OCCOc2ccc(N3C(=O)CNC[C@@H]3C(=O)N(Cc3cccc(Cl)c3)C3CC3)cn2)c(Cl)c1.
What is the InChIKey of (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide?
The InChIKey is BPQQZIBQCCMFPW-RUZDIDTESA-N. The full InChI is InChI=1S/C29H29Cl3N4O4/c1-18-11-23(31)28(24(32)12-18)40-10-9-39-26-8-7-22(14-34-26)36-25(15-33-16-27(36)37)29(38)35(21-5-6-21)17-19-3-2-4-20(30)13-19/h2-4,7-8,11-14,21,25,33H,5-6,9-10,15-17H2,1H3/t25-/m1/s1.
What are the key properties of (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide?
(2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide has a molecular weight of 603.93 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 57390746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).