tert-butyl 4-(N-[[5-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-2,4-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-3-fluoroanilino)piperidine-1-carboxylate

C30H36F3N5O6 — CID 71010916

About tert-butyl 4-(N-[[5-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-2,4-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-3-fluoroanilino)piperidine-1-carboxylate

tert-butyl 4-(N-[[5-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-2,4-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-3-fluoroanilino)piperidine-1-carboxylate (PubChem CID 71010916) has the molecular formula C30H36F3N5O6 and a molecular weight of 619.64 g/mol. Its IUPAC name is tert-butyl 4-(N-[[5-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-2,4-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-3-fluoroanilino)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(N-[[5-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-2,4-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-3-fluoroanilino)piperidine-1-carboxylate
• PubChem CID: 71010916
• Molecular Formula: C30H36F3N5O6
• Molecular Weight: 619.64 g/mol
• Exact Mass: 619.26
• IUPAC Name: tert-butyl 4-(N-[[5-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-2,4-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-3-fluoroanilino)piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(N(C(=O)N(C(=O)OC(C)(C)C)c2cc(C3=NNCO3)c(F)cc2F)c2cccc(F)c2)CC1
• InChI: InChI=1S/C30H36F3N5O6/c1-29(2,3)43-27(40)36-12-10-19(11-13-36)37(20-9-7-8-18(31)14-20)26(39)38(28(41)44-30(4,5)6)24-15-21(22(32)16-23(24)33)25-35-34-17-42-25/h7-9,14-16,19,34H,10-13,17H2,1-6H3
• InChIKey: MCDZWKUOGZQFAR-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 113.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.64
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(N-[[5-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-2,4-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-3-fluoroanilino)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-(N-[[5-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-2,4-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-3-fluoroanilino)piperidine-1-carboxylate (CID 71010916) is tert-butyl 4-(N-[[5-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-2,4-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-3-fluoroanilino)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(N-[[5-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-2,4-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-3-fluoroanilino)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(N-[[5-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-2,4-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-3-fluoroanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(C(=O)N(C(=O)OC(C)(C)C)c2cc(C3=NNCO3)c(F)cc2F)c2cccc(F)c2)CC1.

What is the InChIKey of tert-butyl 4-(N-[[5-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-2,4-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-3-fluoroanilino)piperidine-1-carboxylate?

The InChIKey is MCDZWKUOGZQFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N5O6/c1-29(2,3)43-27(40)36-12-10-19(11-13-36)37(20-9-7-8-18(31)14-20)26(39)38(28(41)44-30(4,5)6)24-15-21(22(32)16-23(24)33)25-35-34-17-42-25/h7-9,14-16,19,34H,10-13,17H2,1-6H3.

What are the key properties of tert-butyl 4-(N-[[5-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-2,4-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-3-fluoroanilino)piperidine-1-carboxylate?

tert-butyl 4-(N-[[5-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-2,4-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-3-fluoroanilino)piperidine-1-carboxylate has a molecular weight of 619.64 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(N-[[5-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-2,4-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-3-fluoroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 71010916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).