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

C35H40Cl3N3O3 — CID 12002034

IUPAC(3R,4S)-N-[[2-chloro-5-[(cyclopropylamino)methyl]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(CNC4CC4)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIInChI=1S/C35H40Cl3N3O3/c1-22-16-32(37)34(33(38)17-22)44-15-14-43-28-9-3-24(4-10-28)29-12-13-39-20-30(29)35(42)41(27-7-8-27)21-25-18-23(2-11-31(25)36)19-40-26-5-6-26/h2-4,9-11,16-18,26-27,29-30,39-40H,5-8,12-15,19-21H2,1H3/t29-,30+/m1/s1
InChIKeyMNELPRYAPHNIFL-IHLOFXLRSA-N
MW657.08 g/mol
LogP7.55
Rot. Bonds13

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

(3R,4S)-N-[[2-chloro-5-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide (PubChem CID 12002034) has the molecular formula C35H40Cl3N3O3 and a molecular weight of 657.08 g/mol. Its IUPAC name is (3R,4S)-N-[[2-chloro-5-[(cyclopropylamino)methyl]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-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
PubChem CID12002034
Molecular FormulaC35H40Cl3N3O3
Molecular Weight657.08 g/mol
Exact Mass655.21
IUPAC Name(3R,4S)-N-[[2-chloro-5-[(cyclopropylamino)methyl]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(CNC4CC4)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIInChI=1S/C35H40Cl3N3O3/c1-22-16-32(37)34(33(38)17-22)44-15-14-43-28-9-3-24(4-10-28)29-12-13-39-20-30(29)35(42)41(27-7-8-27)21-25-18-23(2-11-31(25)36)19-40-26-5-6-26/h2-4,9-11,16-18,26-27,29-30,39-40H,5-8,12-15,19-21H2,1H3/t29-,30+/m1/s1
InChIKeyMNELPRYAPHNIFL-IHLOFXLRSA-N
XLogP7.55
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.08
LogP ≤ 57.55
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-[(cyclopropylamino)methyl]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-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide (CID 12002034) is (3R,4S)-N-[[2-chloro-5-[(cyclopropylamino)methyl]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-[(cyclopropylamino)methyl]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-[(cyclopropylamino)methyl]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(CNC4CC4)ccc3Cl)C3CC3)cc2)c(Cl)c1.
What is the InChIKey of (3R,4S)-N-[[2-chloro-5-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
The InChIKey is MNELPRYAPHNIFL-IHLOFXLRSA-N. The full InChI is InChI=1S/C35H40Cl3N3O3/c1-22-16-32(37)34(33(38)17-22)44-15-14-43-28-9-3-24(4-10-28)29-12-13-39-20-30(29)35(42)41(27-7-8-27)21-25-18-23(2-11-31(25)36)19-40-26-5-6-26/h2-4,9-11,16-18,26-27,29-30,39-40H,5-8,12-15,19-21H2,1H3/t29-,30+/m1/s1.
What are the key properties of (3R,4S)-N-[[2-chloro-5-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
(3R,4S)-N-[[2-chloro-5-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide has a molecular weight of 657.08 g/mol, XLogP of 7.55, 13 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-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 12002034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).