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

C34H34Cl2F2N4O4 — CID 52946692

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

(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide (PubChem CID 52946692) has the molecular formula C34H34Cl2F2N4O4 and a molecular weight of 671.57 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-[[2-chloro-5-(2-methoxyethyl)phenyl]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-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide
• PubChem CID: 52946692
• Molecular Formula: C34H34Cl2F2N4O4
• Molecular Weight: 671.57 g/mol
• Exact Mass: 670.19
• IUPAC Name: (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide
• SMILES: COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c1
• InChI: InChI=1S/C34H34Cl2F2N4O4/c1-44-13-11-20-2-6-27(35)22(14-20)18-42(23-4-5-23)34(43)26-17-39-12-10-25(26)21-3-9-31(40-16-21)45-19-24-15-30(41-46-24)32-28(37)7-8-29(38)33(32)36/h2-3,6-9,14-16,23,25-26,39H,4-5,10-13,17-19H2,1H3/t25-,26+/m1/s1
• InChIKey: NWBHPVPAOTWCAU-FTJBHMTQSA-N
• XLogP: 6.97
• TPSA: 89.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.57
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[[2-chloro-5-(2-methoxyethyl)phenyl]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-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide (CID 52946692) is (3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]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-[[2-chloro-5-(2-methoxyethyl)phenyl]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-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide is COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)C2CC2)c1.

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

The InChIKey is NWBHPVPAOTWCAU-FTJBHMTQSA-N. The full InChI is InChI=1S/C34H34Cl2F2N4O4/c1-44-13-11-20-2-6-27(35)22(14-20)18-42(23-4-5-23)34(43)26-17-39-12-10-25(26)21-3-9-31(40-16-21)45-19-24-15-30(41-46-24)32-28(37)7-8-29(38)33(32)36/h2-3,6-9,14-16,23,25-26,39H,4-5,10-13,17-19H2,1H3/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-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide?

(3R,4S)-4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide has a molecular weight of 671.57 g/mol, XLogP of 6.97, 12 rotatable bonds, 1 hydrogen bond donors, and 7 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-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropylpiperidine-3-carboxamide is sourced from PubChem (CID 52946692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).