(3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide

C36H36Cl2F2N4O4 — CID 24743241

About (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide

(3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide (PubChem CID 24743241) has the molecular formula C36H36Cl2F2N4O4 and a molecular weight of 697.61 g/mol. Its IUPAC name is (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide
• PubChem CID: 24743241
• Molecular Formula: C36H36Cl2F2N4O4
• Molecular Weight: 697.61 g/mol
• Exact Mass: 696.21
• IUPAC Name: (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide
• SMILES: CC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1
• InChI: InChI=1S/C36H36Cl2F2N4O4/c1-21(45)42-15-12-22-2-9-30(37)24(16-22)19-44(25-5-6-25)36(46)29-18-41-14-13-28(29)23-3-7-26(8-4-23)47-20-27-17-33(43-48-27)34-31(39)10-11-32(40)35(34)38/h2-4,7-11,16-17,25,28-29,41H,5-6,12-15,18-20H2,1H3,(H,42,45)/t28-,29+/m1/s1
• InChIKey: WKHIDHNNVJPHCG-WDYNHAJCSA-N
• XLogP: 7.07
• TPSA: 96.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.61
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide?

The IUPAC name of (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide (CID 24743241) is (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide.

What is the SMILES notation for (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide?

The canonical SMILES for (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide is CC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C2CC2)c1.

What is the InChIKey of (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide?

The InChIKey is WKHIDHNNVJPHCG-WDYNHAJCSA-N. The full InChI is InChI=1S/C36H36Cl2F2N4O4/c1-21(45)42-15-12-22-2-9-30(37)24(16-22)19-44(25-5-6-25)36(46)29-18-41-14-13-28(29)23-3-7-26(8-4-23)47-20-27-17-33(43-48-27)34-31(39)10-11-32(40)35(34)38/h2-4,7-11,16-17,25,28-29,41H,5-6,12-15,18-20H2,1H3,(H,42,45)/t28-,29+/m1/s1.

What are the key properties of (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide?

(3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide has a molecular weight of 697.61 g/mol, XLogP of 7.07, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-[[5-(2-acetamidoethyl)-2-chlorophenyl]methyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-N-cyclopropylpiperidine-3-carboxamide is sourced from PubChem (CID 24743241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).