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

C35H37Cl3F3N3O4 — CID 12001869

IUPAC(3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)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(CNC(=O)CC(F)(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIInChI=1S/C35H37Cl3F3N3O4/c1-21-14-30(37)33(31(38)15-21)48-13-12-47-26-7-3-23(4-8-26)27-10-11-42-19-28(27)34(46)44(25-5-6-25)20-24-16-22(2-9-29(24)36)18-43-32(45)17-35(39,40)41/h2-4,7-9,14-16,25,27-28,42H,5-6,10-13,17-20H2,1H3,(H,43,45)/t27-,28+/m1/s1
InChIKeyGEBGDXKEDPYHHN-IZLXSDGUSA-N
MW727.05 g/mol
LogP7.87
Rot. Bonds13

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

(3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide (PubChem CID 12001869) has the molecular formula C35H37Cl3F3N3O4 and a molecular weight of 727.05 g/mol. Its IUPAC name is (3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)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-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
PubChem CID12001869
Molecular FormulaC35H37Cl3F3N3O4
Molecular Weight727.05 g/mol
Exact Mass725.18
IUPAC Name(3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)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(CNC(=O)CC(F)(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIInChI=1S/C35H37Cl3F3N3O4/c1-21-14-30(37)33(31(38)15-21)48-13-12-47-26-7-3-23(4-8-26)27-10-11-42-19-28(27)34(46)44(25-5-6-25)20-24-16-22(2-9-29(24)36)18-43-32(45)17-35(39,40)41/h2-4,7-9,14-16,25,27-28,42H,5-6,10-13,17-20H2,1H3,(H,43,45)/t27-,28+/m1/s1
InChIKeyGEBGDXKEDPYHHN-IZLXSDGUSA-N
XLogP7.87
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.05
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)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-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide (CID 12001869) is (3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)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-[(3,3,3-trifluoropropanoylamino)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-[(3,3,3-trifluoropropanoylamino)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(CNC(=O)CC(F)(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1.
What is the InChIKey of (3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
The InChIKey is GEBGDXKEDPYHHN-IZLXSDGUSA-N. The full InChI is InChI=1S/C35H37Cl3F3N3O4/c1-21-14-30(37)33(31(38)15-21)48-13-12-47-26-7-3-23(4-8-26)27-10-11-42-19-28(27)34(46)44(25-5-6-25)20-24-16-22(2-9-29(24)36)18-43-32(45)17-35(39,40)41/h2-4,7-9,14-16,25,27-28,42H,5-6,10-13,17-20H2,1H3,(H,43,45)/t27-,28+/m1/s1.
What are the key properties of (3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?
(3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide has a molecular weight of 727.05 g/mol, XLogP of 7.87, 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-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 12001869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).