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

C34H36Cl3F3N4O4 — CID 52947916

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

(3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide (PubChem CID 52947916) has the molecular formula C34H36Cl3F3N4O4 and a molecular weight of 728.04 g/mol. Its IUPAC name is (3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide
• PubChem CID: 52947916
• Molecular Formula: C34H36Cl3F3N4O4
• Molecular Weight: 728.04 g/mol
• Exact Mass: 726.18
• IUPAC Name: (3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide
• SMILES: Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNC(=O)CC(F)(F)F)ccc3Cl)C3CC3)cn2)c(Cl)c1
• InChI: InChI=1S/C34H36Cl3F3N4O4/c1-20-12-28(36)32(29(37)13-20)48-11-10-47-31-7-3-22(17-43-31)25-8-9-41-18-26(25)33(46)44(24-4-5-24)19-23-14-21(2-6-27(23)35)16-42-30(45)15-34(38,39)40/h2-3,6-7,12-14,17,24-26,41H,4-5,8-11,15-16,18-19H2,1H3,(H,42,45)/t25-,26+/m1/s1
• InChIKey: GZQYUIFEHOFDNJ-FTJBHMTQSA-N
• XLogP: 7.26
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.04
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide?

The IUPAC name of (3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide (CID 52947916) is (3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]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-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide?

The canonical SMILES for (3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]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)cn2)c(Cl)c1.

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

The InChIKey is GZQYUIFEHOFDNJ-FTJBHMTQSA-N. The full InChI is InChI=1S/C34H36Cl3F3N4O4/c1-20-12-28(36)32(29(37)13-20)48-11-10-47-31-7-3-22(17-43-31)25-8-9-41-18-26(25)33(46)44(24-4-5-24)19-23-14-21(2-6-27(23)35)16-42-30(45)15-34(38,39)40/h2-3,6-7,12-14,17,24-26,41H,4-5,8-11,15-16,18-19H2,1H3,(H,42,45)/t25-,26+/m1/s1.

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

(3R,4S)-N-[[2-chloro-5-[(3,3,3-trifluoropropanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide has a molecular weight of 728.04 g/mol, XLogP of 7.26, 13 rotatable bonds, 2 hydrogen bond donors, and 6 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-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 52947916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).