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

C34H35Cl2F2N5O4 — CID 52942895

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

(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylpiperidine-3-carboxamide (PubChem CID 52942895) has the molecular formula C34H35Cl2F2N5O4 and a molecular weight of 686.59 g/mol. Its IUPAC name is (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylpiperidine-3-carboxamide
• PubChem CID: 52942895
• Molecular Formula: C34H35Cl2F2N5O4
• Molecular Weight: 686.59 g/mol
• Exact Mass: 685.20
• IUPAC Name: (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylpiperidine-3-carboxamide
• SMILES: COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c(Cl)cn1
• InChI: InChI=1S/C34H35Cl2F2N5O4/c1-45-12-2-3-22-13-21(27(35)17-40-22)18-43(23-5-6-23)34(44)26-16-39-11-10-25(26)20-4-9-31(41-15-20)46-19-24-14-30(42-47-24)32-28(37)7-8-29(38)33(32)36/h4,7-9,13-15,17,23,25-26,39H,2-3,5-6,10-12,16,18-19H2,1H3/t25-,26+/m1/s1
• InChIKey: BKQJJWLNWLFDGH-FTJBHMTQSA-N
• XLogP: 6.76
• TPSA: 102.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.59
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylpiperidine-3-carboxamide (CID 52942895) is (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylpiperidine-3-carboxamide.

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

The canonical SMILES for (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylpiperidine-3-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c(Cl)cn1.

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

The InChIKey is BKQJJWLNWLFDGH-FTJBHMTQSA-N. The full InChI is InChI=1S/C34H35Cl2F2N5O4/c1-45-12-2-3-22-13-21(27(35)17-40-22)18-43(23-5-6-23)34(44)26-16-39-11-10-25(26)20-4-9-31(41-15-20)46-19-24-14-30(42-47-24)32-28(37)7-8-29(38)33(32)36/h4,7-9,13-15,17,23,25-26,39H,2-3,5-6,10-12,16,18-19H2,1H3/t25-,26+/m1/s1.

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

(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylpiperidine-3-carboxamide has a molecular weight of 686.59 g/mol, XLogP of 6.76, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropylpiperidine-3-carboxamide is sourced from PubChem (CID 52942895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).