tert-butyl N-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]carbamate

C25H22F5N5O3 — CID 118094639

About tert-butyl N-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]carbamate

tert-butyl N-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]carbamate (PubChem CID 118094639) has the molecular formula C25H22F5N5O3 and a molecular weight of 535.47 g/mol. Its IUPAC name is tert-butyl N-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]carbamate
• PubChem CID: 118094639
• Molecular Formula: C25H22F5N5O3
• Molecular Weight: 535.47 g/mol
• Exact Mass: 535.16
• IUPAC Name: tert-butyl N-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]carbamate
• SMILES: Cc1nc2cc(F)c(F)cc2n1N(C(=O)OC(C)(C)C)c1ccnc(Nc2ccc(OC(F)(F)F)cc2)c1
• InChI: InChI=1S/C25H22F5N5O3/c1-14-32-20-12-18(26)19(27)13-21(20)34(14)35(23(36)38-24(2,3)4)16-9-10-31-22(11-16)33-15-5-7-17(8-6-15)37-25(28,29)30/h5-13H,1-4H3,(H,31,33)
• InChIKey: DWMPVXFZCAEERR-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.47
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]carbamate (CID 118094639) is tert-butyl N-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]carbamate is Cc1nc2cc(F)c(F)cc2n1N(C(=O)OC(C)(C)C)c1ccnc(Nc2ccc(OC(F)(F)F)cc2)c1.

What is the InChIKey of tert-butyl N-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]carbamate?

The InChIKey is DWMPVXFZCAEERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N5O3/c1-14-32-20-12-18(26)19(27)13-21(20)34(14)35(23(36)38-24(2,3)4)16-9-10-31-22(11-16)33-15-5-7-17(8-6-15)37-25(28,29)30/h5-13H,1-4H3,(H,31,33).

What are the key properties of tert-butyl N-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]carbamate?

tert-butyl N-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]carbamate has a molecular weight of 535.47 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]carbamate is sourced from PubChem (CID 118094639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).