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

C35H40Cl3N3O4 — CID 52940639

IUPAC(3R,4S)-N-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
SMILESCNC(=O)CCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIInChI=1S/C35H40Cl3N3O4/c1-22-17-31(37)34(32(38)18-22)45-16-15-44-27-9-5-24(6-10-27)28-13-14-40-20-29(28)35(43)41(26-7-8-26)21-25-19-23(3-11-30(25)36)4-12-33(42)39-2/h3,5-6,9-11,17-19,26,28-29,40H,4,7-8,12-16,20-21H2,1-2H3,(H,39,42)/t28-,29+/m1/s1
InChIKeyOBZVMSKEVPNTKM-WDYNHAJCSA-N
MW673.08 g/mol
LogP6.98
Rot. Bonds13

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

(3R,4S)-N-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide (PubChem CID 52940639) has the molecular formula C35H40Cl3N3O4 and a molecular weight of 673.08 g/mol. Its IUPAC name is (3R,4S)-N-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]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-[3-(methylamino)-3-oxopropyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
PubChem CID52940639
Molecular FormulaC35H40Cl3N3O4
Molecular Weight673.08 g/mol
Exact Mass671.21
IUPAC Name(3R,4S)-N-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
SMILESCNC(=O)CCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIInChI=1S/C35H40Cl3N3O4/c1-22-17-31(37)34(32(38)18-22)45-16-15-44-27-9-5-24(6-10-27)28-13-14-40-20-29(28)35(43)41(26-7-8-26)21-25-19-23(3-11-30(25)36)4-12-33(42)39-2/h3,5-6,9-11,17-19,26,28-29,40H,4,7-8,12-16,20-21H2,1-2H3,(H,39,42)/t28-,29+/m1/s1
InChIKeyOBZVMSKEVPNTKM-WDYNHAJCSA-N
XLogP6.98
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.08
LogP ≤ 56.98
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-[3-(methylamino)-3-oxopropyl]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-[3-(methylamino)-3-oxopropyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide (CID 52940639) is (3R,4S)-N-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]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-[3-(methylamino)-3-oxopropyl]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-[3-(methylamino)-3-oxopropyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide is CNC(=O)CCc1ccc(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-[3-(methylamino)-3-oxopropyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
The InChIKey is OBZVMSKEVPNTKM-WDYNHAJCSA-N. The full InChI is InChI=1S/C35H40Cl3N3O4/c1-22-17-31(37)34(32(38)18-22)45-16-15-44-27-9-5-24(6-10-27)28-13-14-40-20-29(28)35(43)41(26-7-8-26)21-25-19-23(3-11-30(25)36)4-12-33(42)39-2/h3,5-6,9-11,17-19,26,28-29,40H,4,7-8,12-16,20-21H2,1-2H3,(H,39,42)/t28-,29+/m1/s1.
What are the key properties of (3R,4S)-N-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
(3R,4S)-N-[[2-chloro-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide has a molecular weight of 673.08 g/mol, XLogP of 6.98, 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-[3-(methylamino)-3-oxopropyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 52940639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).