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

C25H22F5N5O2 — CID 118101584

IUPACtert-butyl N-[2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate
SMILESCc1nc2cc(F)c(F)cc2n1-c1cc(NC(=O)OC(C)(C)C)cc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C25H22F5N5O2/c1-13-31-19-11-17(26)18(27)12-20(19)35(13)22-10-16(33-23(36)37-24(2,3)4)9-21(34-22)32-15-7-5-14(6-8-15)25(28,29)30/h5-12H,1-4H3,(H2,32,33,34,36)
InChIKeyOIAPDAAUVGCWRL-UHFFFAOYSA-N
MW519.47 g/mol
LogP7.12
Rot. Bonds4

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

tert-butyl N-[2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate (PubChem CID 118101584) has the molecular formula C25H22F5N5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is tert-butyl N-[2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate
PubChem CID118101584
Molecular FormulaC25H22F5N5O2
Molecular Weight519.47 g/mol
Exact Mass519.17
IUPAC Nametert-butyl N-[2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate
SMILESCc1nc2cc(F)c(F)cc2n1-c1cc(NC(=O)OC(C)(C)C)cc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C25H22F5N5O2/c1-13-31-19-11-17(26)18(27)12-20(19)35(13)22-10-16(33-23(36)37-24(2,3)4)9-21(34-22)32-15-7-5-14(6-8-15)25(28,29)30/h5-12H,1-4H3,(H2,32,33,34,36)
InChIKeyOIAPDAAUVGCWRL-UHFFFAOYSA-N
XLogP7.12
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate (CID 118101584) is tert-butyl N-[2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate is Cc1nc2cc(F)c(F)cc2n1-c1cc(NC(=O)OC(C)(C)C)cc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of tert-butyl N-[2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate?
The InChIKey is OIAPDAAUVGCWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N5O2/c1-13-31-19-11-17(26)18(27)12-20(19)35(13)22-10-16(33-23(36)37-24(2,3)4)9-21(34-22)32-15-7-5-14(6-8-15)25(28,29)30/h5-12H,1-4H3,(H2,32,33,34,36).
What are the key properties of tert-butyl N-[2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate?
tert-butyl N-[2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate has a molecular weight of 519.47 g/mol, XLogP of 7.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate is sourced from PubChem (CID 118101584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).