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

C36H42Cl3N3O3 — CID 12002035

IUPAC(3R,4S)-N-[[2-chloro-5-[2-(cyclopropylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CCNC4CC4)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIInChI=1S/C36H42Cl3N3O3/c1-23-18-33(38)35(34(39)19-23)45-17-16-44-29-9-3-25(4-10-29)30-13-14-40-21-31(30)36(43)42(28-7-8-28)22-26-20-24(2-11-32(26)37)12-15-41-27-5-6-27/h2-4,9-11,18-20,27-28,30-31,40-41H,5-8,12-17,21-22H2,1H3/t30-,31+/m1/s1
InChIKeyXSXZYRYZCOSQCP-JSOSNVBQSA-N
MW671.11 g/mol
LogP7.59
Rot. Bonds14

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

(3R,4S)-N-[[2-chloro-5-[2-(cyclopropylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide (PubChem CID 12002035) has the molecular formula C36H42Cl3N3O3 and a molecular weight of 671.11 g/mol. Its IUPAC name is (3R,4S)-N-[[2-chloro-5-[2-(cyclopropylamino)ethyl]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-(cyclopropylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
PubChem CID12002035
Molecular FormulaC36H42Cl3N3O3
Molecular Weight671.11 g/mol
Exact Mass669.23
IUPAC Name(3R,4S)-N-[[2-chloro-5-[2-(cyclopropylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CCNC4CC4)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIInChI=1S/C36H42Cl3N3O3/c1-23-18-33(38)35(34(39)19-23)45-17-16-44-29-9-3-25(4-10-29)30-13-14-40-21-31(30)36(43)42(28-7-8-28)22-26-20-24(2-11-32(26)37)12-15-41-27-5-6-27/h2-4,9-11,18-20,27-28,30-31,40-41H,5-8,12-17,21-22H2,1H3/t30-,31+/m1/s1
InChIKeyXSXZYRYZCOSQCP-JSOSNVBQSA-N
XLogP7.59
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.11
LogP ≤ 57.59
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 (3R,4S)-N-[[2-chloro-5-[2-(cyclopropylamino)ethyl]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-(cyclopropylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide (CID 12002035) is (3R,4S)-N-[[2-chloro-5-[2-(cyclopropylamino)ethyl]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-(cyclopropylamino)ethyl]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-(cyclopropylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide is Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CCNC4CC4)ccc3Cl)C3CC3)cc2)c(Cl)c1.
What is the InChIKey of (3R,4S)-N-[[2-chloro-5-[2-(cyclopropylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
The InChIKey is XSXZYRYZCOSQCP-JSOSNVBQSA-N. The full InChI is InChI=1S/C36H42Cl3N3O3/c1-23-18-33(38)35(34(39)19-23)45-17-16-44-29-9-3-25(4-10-29)30-13-14-40-21-31(30)36(43)42(28-7-8-28)22-26-20-24(2-11-32(26)37)12-15-41-27-5-6-27/h2-4,9-11,18-20,27-28,30-31,40-41H,5-8,12-17,21-22H2,1H3/t30-,31+/m1/s1.
What are the key properties of (3R,4S)-N-[[2-chloro-5-[2-(cyclopropylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
(3R,4S)-N-[[2-chloro-5-[2-(cyclopropylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide has a molecular weight of 671.11 g/mol, XLogP of 7.59, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[2-chloro-5-[2-(cyclopropylamino)ethyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 12002035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).