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

C33H38Cl2N2O3 — CID 12001701

IUPAC(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cccc(C)c3C)C3CC3)cc2)c(Cl)c1
InChIInChI=1S/C33H38Cl2N2O3/c1-21-17-30(34)32(31(35)18-21)40-16-15-39-27-11-7-24(8-12-27)28-13-14-36-19-29(28)33(38)37(26-9-10-26)20-25-6-4-5-22(2)23(25)3/h4-8,11-12,17-18,26,28-29,36H,9-10,13-16,19-20H2,1-3H3/t28-,29+/m1/s1
InChIKeyPEFPYUBFXFOFOB-WDYNHAJCSA-N
MW581.58 g/mol
LogP7.26
Rot. Bonds10

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

(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 12001701) has the molecular formula C33H38Cl2N2O3 and a molecular weight of 581.58 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide
PubChem CID12001701
Molecular FormulaC33H38Cl2N2O3
Molecular Weight581.58 g/mol
Exact Mass580.23
IUPAC Name(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cccc(C)c3C)C3CC3)cc2)c(Cl)c1
InChIInChI=1S/C33H38Cl2N2O3/c1-21-17-30(34)32(31(35)18-21)40-16-15-39-27-11-7-24(8-12-27)28-13-14-36-19-29(28)33(38)37(26-9-10-26)20-25-6-4-5-22(2)23(25)3/h4-8,11-12,17-18,26,28-29,36H,9-10,13-16,19-20H2,1-3H3/t28-,29+/m1/s1
InChIKeyPEFPYUBFXFOFOB-WDYNHAJCSA-N
XLogP7.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.58
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide (CID 12001701) is (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide is Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cccc(C)c3C)C3CC3)cc2)c(Cl)c1.
What is the InChIKey of (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is PEFPYUBFXFOFOB-WDYNHAJCSA-N. The full InChI is InChI=1S/C33H38Cl2N2O3/c1-21-17-30(34)32(31(35)18-21)40-16-15-39-27-11-7-24(8-12-27)28-13-14-36-19-29(28)33(38)37(26-9-10-26)20-25-6-4-5-22(2)23(25)3/h4-8,11-12,17-18,26,28-29,36H,9-10,13-16,19-20H2,1-3H3/t28-,29+/m1/s1.
What are the key properties of (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide?
(3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 581.58 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 12001701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).