(3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide

C34H39Cl3N2O4 — CID 12001784

IUPAC(3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
SMILESCOCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIInChI=1S/C34H39Cl3N2O4/c1-22-17-31(36)33(32(37)18-22)43-16-15-42-27-8-4-24(5-9-27)28-11-13-38-20-29(28)34(40)39(26-6-7-26)21-25-19-23(12-14-41-2)3-10-30(25)35/h3-5,8-10,17-19,26,28-29,38H,6-7,11-16,20-21H2,1-2H3/t28-,29+/m1/s1
InChIKeyLANNZQCALHSARO-WDYNHAJCSA-N
MW646.06 g/mol
LogP7.49
Rot. Bonds13

About (3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide

(3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide (PubChem CID 12001784) has the molecular formula C34H39Cl3N2O4 and a molecular weight of 646.06 g/mol. Its IUPAC name is (3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
PubChem CID12001784
Molecular FormulaC34H39Cl3N2O4
Molecular Weight646.06 g/mol
Exact Mass644.20
IUPAC Name(3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
SMILESCOCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIInChI=1S/C34H39Cl3N2O4/c1-22-17-31(36)33(32(37)18-22)43-16-15-42-27-8-4-24(5-9-27)28-11-13-38-20-29(28)34(40)39(26-6-7-26)21-25-19-23(12-14-41-2)3-10-30(25)35/h3-5,8-10,17-19,26,28-29,38H,6-7,11-16,20-21H2,1-2H3/t28-,29+/m1/s1
InChIKeyLANNZQCALHSARO-WDYNHAJCSA-N
XLogP7.49
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.06
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide (CID 12001784) is (3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide is COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1.
What is the InChIKey of (3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
The InChIKey is LANNZQCALHSARO-WDYNHAJCSA-N. The full InChI is InChI=1S/C34H39Cl3N2O4/c1-22-17-31(36)33(32(37)18-22)43-16-15-42-27-8-4-24(5-9-27)28-11-13-38-20-29(28)34(40)39(26-6-7-26)21-25-19-23(12-14-41-2)3-10-30(25)35/h3-5,8-10,17-19,26,28-29,38H,6-7,11-16,20-21H2,1-2H3/t28-,29+/m1/s1.
What are the key properties of (3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
(3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide has a molecular weight of 646.06 g/mol, XLogP of 7.49, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 12001784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).