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

C34H38Cl3F2N3O3 — CID 12001786

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

(3R,4S)-N-[[2-chloro-5-[(2,2-difluoroethylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide (PubChem CID 12001786) has the molecular formula C34H38Cl3F2N3O3 and a molecular weight of 681.05 g/mol. Its IUPAC name is (3R,4S)-N-[[2-chloro-5-[(2,2-difluoroethylamino)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-[(2,2-difluoroethylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
• PubChem CID: 12001786
• Molecular Formula: C34H38Cl3F2N3O3
• Molecular Weight: 681.05 g/mol
• Exact Mass: 679.19
• IUPAC Name: (3R,4S)-N-[[2-chloro-5-[(2,2-difluoroethylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide
• SMILES: Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNCC(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1
• InChI: InChI=1S/C34H38Cl3F2N3O3/c1-21-14-30(36)33(31(37)15-21)45-13-12-44-26-7-3-23(4-8-26)27-10-11-40-18-28(27)34(43)42(25-5-6-25)20-24-16-22(2-9-29(24)35)17-41-19-32(38)39/h2-4,7-9,14-16,25,27-28,32,40-41H,5-6,10-13,17-20H2,1H3/t27-,28+/m1/s1
• InChIKey: WSBCYTMHZZVDOP-IZLXSDGUSA-N
• XLogP: 7.65
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.05
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[2-chloro-5-[(2,2-difluoroethylamino)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-[(2,2-difluoroethylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide (CID 12001786) is (3R,4S)-N-[[2-chloro-5-[(2,2-difluoroethylamino)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-[(2,2-difluoroethylamino)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-[(2,2-difluoroethylamino)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(CNCC(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1.

What is the InChIKey of (3R,4S)-N-[[2-chloro-5-[(2,2-difluoroethylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?

The InChIKey is WSBCYTMHZZVDOP-IZLXSDGUSA-N. The full InChI is InChI=1S/C34H38Cl3F2N3O3/c1-21-14-30(36)33(31(37)15-21)45-13-12-44-26-7-3-23(4-8-26)27-10-11-40-18-28(27)34(43)42(25-5-6-25)20-24-16-22(2-9-29(24)35)17-41-19-32(38)39/h2-4,7-9,14-16,25,27-28,32,40-41H,5-6,10-13,17-20H2,1H3/t27-,28+/m1/s1.

What are the key properties of (3R,4S)-N-[[2-chloro-5-[(2,2-difluoroethylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide?

(3R,4S)-N-[[2-chloro-5-[(2,2-difluoroethylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide has a molecular weight of 681.05 g/mol, XLogP of 7.65, 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-[(2,2-difluoroethylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 12001786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).