(3R,4S)-N-[(2Z,4Z)-6-chloro-2-(1-chloroethenyl)-4-(2-methoxyethyl)hexa-2,4-dienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

C26H35Cl2N3O3 — CID 118282131

IUPAC(3R,4S)-N-[(2Z,4Z)-6-chloro-2-(1-chloroethenyl)-4-(2-methoxyethyl)hexa-2,4-dienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESC=C(Cl)/C(=C\C(=C/CCl)CCOC)CN(C(=O)[C@H]1CNCC[C@@H]1c1ccn(C)c(=O)c1)C1CC1
InChIInChI=1S/C26H35Cl2N3O3/c1-18(28)21(14-19(6-10-27)9-13-34-3)17-31(22-4-5-22)26(33)24-16-29-11-7-23(24)20-8-12-30(2)25(32)15-20/h6,8,12,14-15,22-24,29H,1,4-5,7,9-11,13,16-17H2,2-3H3/b19-6-,21-14-/t23-,24+/m1/s1
InChIKeyFPKMEGGOCYRESQ-CDTNGKLRSA-N
MW508.49 g/mol
LogP3.95
Rot. Bonds11

About (3R,4S)-N-[(2Z,4Z)-6-chloro-2-(1-chloroethenyl)-4-(2-methoxyethyl)hexa-2,4-dienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

(3R,4S)-N-[(2Z,4Z)-6-chloro-2-(1-chloroethenyl)-4-(2-methoxyethyl)hexa-2,4-dienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 118282131) has the molecular formula C26H35Cl2N3O3 and a molecular weight of 508.49 g/mol. Its IUPAC name is (3R,4S)-N-[(2Z,4Z)-6-chloro-2-(1-chloroethenyl)-4-(2-methoxyethyl)hexa-2,4-dienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[(2Z,4Z)-6-chloro-2-(1-chloroethenyl)-4-(2-methoxyethyl)hexa-2,4-dienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
PubChem CID118282131
Molecular FormulaC26H35Cl2N3O3
Molecular Weight508.49 g/mol
Exact Mass507.21
IUPAC Name(3R,4S)-N-[(2Z,4Z)-6-chloro-2-(1-chloroethenyl)-4-(2-methoxyethyl)hexa-2,4-dienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESC=C(Cl)/C(=C\C(=C/CCl)CCOC)CN(C(=O)[C@H]1CNCC[C@@H]1c1ccn(C)c(=O)c1)C1CC1
InChIInChI=1S/C26H35Cl2N3O3/c1-18(28)21(14-19(6-10-27)9-13-34-3)17-31(22-4-5-22)26(33)24-16-29-11-7-23(24)20-8-12-30(2)25(32)15-20/h6,8,12,14-15,22-24,29H,1,4-5,7,9-11,13,16-17H2,2-3H3/b19-6-,21-14-/t23-,24+/m1/s1
InChIKeyFPKMEGGOCYRESQ-CDTNGKLRSA-N
XLogP3.95
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(2Z,4Z)-6-chloro-2-(1-chloroethenyl)-4-(2-methoxyethyl)hexa-2,4-dienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[(2Z,4Z)-6-chloro-2-(1-chloroethenyl)-4-(2-methoxyethyl)hexa-2,4-dienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 118282131) is (3R,4S)-N-[(2Z,4Z)-6-chloro-2-(1-chloroethenyl)-4-(2-methoxyethyl)hexa-2,4-dienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[(2Z,4Z)-6-chloro-2-(1-chloroethenyl)-4-(2-methoxyethyl)hexa-2,4-dienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[(2Z,4Z)-6-chloro-2-(1-chloroethenyl)-4-(2-methoxyethyl)hexa-2,4-dienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is C=C(Cl)/C(=C\C(=C/CCl)CCOC)CN(C(=O)[C@H]1CNCC[C@@H]1c1ccn(C)c(=O)c1)C1CC1.
What is the InChIKey of (3R,4S)-N-[(2Z,4Z)-6-chloro-2-(1-chloroethenyl)-4-(2-methoxyethyl)hexa-2,4-dienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The InChIKey is FPKMEGGOCYRESQ-CDTNGKLRSA-N. The full InChI is InChI=1S/C26H35Cl2N3O3/c1-18(28)21(14-19(6-10-27)9-13-34-3)17-31(22-4-5-22)26(33)24-16-29-11-7-23(24)20-8-12-30(2)25(32)15-20/h6,8,12,14-15,22-24,29H,1,4-5,7,9-11,13,16-17H2,2-3H3/b19-6-,21-14-/t23-,24+/m1/s1.
What are the key properties of (3R,4S)-N-[(2Z,4Z)-6-chloro-2-(1-chloroethenyl)-4-(2-methoxyethyl)hexa-2,4-dienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
(3R,4S)-N-[(2Z,4Z)-6-chloro-2-(1-chloroethenyl)-4-(2-methoxyethyl)hexa-2,4-dienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 508.49 g/mol, XLogP of 3.95, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(2Z,4Z)-6-chloro-2-(1-chloroethenyl)-4-(2-methoxyethyl)hexa-2,4-dienyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 118282131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).