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

C33H38Cl2N2O4 — CID 90794020

IUPAC(3S,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-4-hydroxypiperidine-3-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc([C@]3(O)CCNC[C@@H]3C(=O)N(Cc3cccc(C)c3C)C3CC3)cc2)c(Cl)c1
InChIInChI=1S/C33H38Cl2N2O4/c1-21-17-29(34)31(30(35)18-21)41-16-15-40-27-11-7-25(8-12-27)33(39)13-14-36-19-28(33)32(38)37(26-9-10-26)20-24-6-4-5-22(2)23(24)3/h4-8,11-12,17-18,26,28,36,39H,9-10,13-16,19-20H2,1-3H3/t28-,33-/m1/s1
InChIKeyBUELDWWCLYPLID-LHXZUMEBSA-N
MW597.58 g/mol
LogP6.36
Rot. Bonds10

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

(3S,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-4-hydroxypiperidine-3-carboxamide (PubChem CID 90794020) has the molecular formula C33H38Cl2N2O4 and a molecular weight of 597.58 g/mol. Its IUPAC name is (3S,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-4-hydroxypiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-4-hydroxypiperidine-3-carboxamide
PubChem CID90794020
Molecular FormulaC33H38Cl2N2O4
Molecular Weight597.58 g/mol
Exact Mass596.22
IUPAC Name(3S,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-4-hydroxypiperidine-3-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc([C@]3(O)CCNC[C@@H]3C(=O)N(Cc3cccc(C)c3C)C3CC3)cc2)c(Cl)c1
InChIInChI=1S/C33H38Cl2N2O4/c1-21-17-29(34)31(30(35)18-21)41-16-15-40-27-11-7-25(8-12-27)33(39)13-14-36-19-28(33)32(38)37(26-9-10-26)20-24-6-4-5-22(2)23(24)3/h4-8,11-12,17-18,26,28,36,39H,9-10,13-16,19-20H2,1-3H3/t28-,33-/m1/s1
InChIKeyBUELDWWCLYPLID-LHXZUMEBSA-N
XLogP6.36
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.58
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3S,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-4-hydroxypiperidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-4-hydroxypiperidine-3-carboxamide (CID 90794020) is (3S,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-4-hydroxypiperidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-4-hydroxypiperidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-4-hydroxypiperidine-3-carboxamide is Cc1cc(Cl)c(OCCOc2ccc([C@]3(O)CCNC[C@@H]3C(=O)N(Cc3cccc(C)c3C)C3CC3)cc2)c(Cl)c1.
What is the InChIKey of (3S,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-4-hydroxypiperidine-3-carboxamide?
The InChIKey is BUELDWWCLYPLID-LHXZUMEBSA-N. The full InChI is InChI=1S/C33H38Cl2N2O4/c1-21-17-29(34)31(30(35)18-21)41-16-15-40-27-11-7-25(8-12-27)33(39)13-14-36-19-28(33)32(38)37(26-9-10-26)20-24-6-4-5-22(2)23(24)3/h4-8,11-12,17-18,26,28,36,39H,9-10,13-16,19-20H2,1-3H3/t28-,33-/m1/s1.
What are the key properties of (3S,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-4-hydroxypiperidine-3-carboxamide?
(3S,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-4-hydroxypiperidine-3-carboxamide has a molecular weight of 597.58 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 90794020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).