tert-butyl 3-[[2-chloro-5-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-1-carboxylate

C46H52Cl2F2N4O7 — CID 142696519

About tert-butyl 3-[[2-chloro-5-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-1-carboxylate

tert-butyl 3-[[2-chloro-5-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-1-carboxylate (PubChem CID 142696519) has the molecular formula C46H52Cl2F2N4O7 and a molecular weight of 881.84 g/mol. Its IUPAC name is tert-butyl 3-[[2-chloro-5-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-chloro-5-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-1-carboxylate
• PubChem CID: 142696519
• Molecular Formula: C46H52Cl2F2N4O7
• Molecular Weight: 881.84 g/mol
• Exact Mass: 880.32
• IUPAC Name: tert-butyl 3-[[2-chloro-5-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C(C(=O)N(Cc2cc(CN(C(=O)OC(C)(C)C)C3CC3)ccc2Cl)C2CC2)C1
• InChI: InChI=1S/C46H52Cl2F2N4O7/c1-45(2,3)59-43(56)52-20-19-34(28-8-14-32(15-9-28)58-26-33-22-39(51-61-33)40-37(49)17-18-38(50)41(40)48)35(25-52)42(55)53(30-10-11-30)24-29-21-27(7-16-36(29)47)23-54(31-12-13-31)44(57)60-46(4,5)6/h7-9,14-18,21-22,30-31,34-35H,10-13,19-20,23-26H2,1-6H3
• InChIKey: LRIZLSFQZWYTCR-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 114.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.84
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-chloro-5-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[2-chloro-5-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-1-carboxylate (CID 142696519) is tert-butyl 3-[[2-chloro-5-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[2-chloro-5-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[2-chloro-5-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)cc2)C(C(=O)N(Cc2cc(CN(C(=O)OC(C)(C)C)C3CC3)ccc2Cl)C2CC2)C1.

What is the InChIKey of tert-butyl 3-[[2-chloro-5-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-1-carboxylate?

The InChIKey is LRIZLSFQZWYTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52Cl2F2N4O7/c1-45(2,3)59-43(56)52-20-19-34(28-8-14-32(15-9-28)58-26-33-22-39(51-61-33)40-37(49)17-18-38(50)41(40)48)35(25-52)42(55)53(30-10-11-30)24-29-21-27(7-16-36(29)47)23-54(31-12-13-31)44(57)60-46(4,5)6/h7-9,14-18,21-22,30-31,34-35H,10-13,19-20,23-26H2,1-6H3.

What are the key properties of tert-butyl 3-[[2-chloro-5-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-1-carboxylate?

tert-butyl 3-[[2-chloro-5-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 881.84 g/mol, XLogP of 10.94, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-chloro-5-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 142696519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).