tert-butyl N-[(S)-[5-[cyclopropyl-[(2-diazenyl-3,3,3-trifluoropropyl)amino]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

C26H33F6N5O3 — CID 177025816

About tert-butyl N-[(S)-[5-[cyclopropyl-[(2-diazenyl-3,3,3-trifluoropropyl)amino]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

tert-butyl N-[(S)-[5-[cyclopropyl-[(2-diazenyl-3,3,3-trifluoropropyl)amino]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (PubChem CID 177025816) has the molecular formula C26H33F6N5O3 and a molecular weight of 577.57 g/mol. Its IUPAC name is tert-butyl N-[(S)-[5-[cyclopropyl-[(2-diazenyl-3,3,3-trifluoropropyl)amino]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(S)-[5-[cyclopropyl-[(2-diazenyl-3,3,3-trifluoropropyl)amino]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
• PubChem CID: 177025816
• Molecular Formula: C26H33F6N5O3
• Molecular Weight: 577.57 g/mol
• Exact Mass: 577.25
• IUPAC Name: tert-butyl N-[(S)-[5-[cyclopropyl-[(2-diazenyl-3,3,3-trifluoropropyl)amino]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
• SMILES: [H]/N=N/C(CNC(c1ccc2oc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1F)C1CC1)C(F)(F)F
• InChI: InChI=1S/C26H33F6N5O3/c1-24(2,3)40-23(38)36-20(14-8-10-25(28,29)11-9-14)22-35-21-16(39-22)7-6-15(18(21)27)19(13-4-5-13)34-12-17(37-33)26(30,31)32/h6-7,13-14,17,19-20,33-34H,4-5,8-12H2,1-3H3,(H,36,38)/b37-33+/t17?,19?,20-/m0/s1
• InChIKey: UAMQJZPOAFGNRX-IOFGYYCYSA-N
• XLogP: 7.36
• TPSA: 112.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.57
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-[5-[cyclopropyl-[(2-diazenyl-3,3,3-trifluoropropyl)amino]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[(S)-[5-[cyclopropyl-[(2-diazenyl-3,3,3-trifluoropropyl)amino]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (CID 177025816) is tert-butyl N-[(S)-[5-[cyclopropyl-[(2-diazenyl-3,3,3-trifluoropropyl)amino]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[(S)-[5-[cyclopropyl-[(2-diazenyl-3,3,3-trifluoropropyl)amino]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[(S)-[5-[cyclopropyl-[(2-diazenyl-3,3,3-trifluoropropyl)amino]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is [H]/N=N/C(CNC(c1ccc2oc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1F)C1CC1)C(F)(F)F.

What is the InChIKey of tert-butyl N-[(S)-[5-[cyclopropyl-[(2-diazenyl-3,3,3-trifluoropropyl)amino]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?

The InChIKey is UAMQJZPOAFGNRX-IOFGYYCYSA-N. The full InChI is InChI=1S/C26H33F6N5O3/c1-24(2,3)40-23(38)36-20(14-8-10-25(28,29)11-9-14)22-35-21-16(39-22)7-6-15(18(21)27)19(13-4-5-13)34-12-17(37-33)26(30,31)32/h6-7,13-14,17,19-20,33-34H,4-5,8-12H2,1-3H3,(H,36,38)/b37-33+/t17?,19?,20-/m0/s1.

What are the key properties of tert-butyl N-[(S)-[5-[cyclopropyl-[(2-diazenyl-3,3,3-trifluoropropyl)amino]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?

tert-butyl N-[(S)-[5-[cyclopropyl-[(2-diazenyl-3,3,3-trifluoropropyl)amino]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate has a molecular weight of 577.57 g/mol, XLogP of 7.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(S)-[5-[cyclopropyl-[(2-diazenyl-3,3,3-trifluoropropyl)amino]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is sourced from PubChem (CID 177025816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).