tert-butyl N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]carbamate

C19H19F3N4O3 — CID 137446972

IUPACtert-butyl N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C19H19F3N4O3/c1-18(2,3)29-17(27)24-12-6-9-14-15(10-12)26-16(25-14)23-11-4-7-13(8-5-11)28-19(20,21)22/h4-10H,1-3H3,(H,24,27)(H2,23,25,26)
InChIKeyCEAAHLHXILCSDO-UHFFFAOYSA-N
MW408.38 g/mol
LogP5.55
Rot. Bonds4

About tert-butyl N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]carbamate

tert-butyl N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]carbamate (PubChem CID 137446972) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]carbamate
PubChem CID137446972
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Nametert-butyl N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C19H19F3N4O3/c1-18(2,3)29-17(27)24-12-6-9-14-15(10-12)26-16(25-14)23-11-4-7-13(8-5-11)28-19(20,21)22/h4-10H,1-3H3,(H,24,27)(H2,23,25,26)
InChIKeyCEAAHLHXILCSDO-UHFFFAOYSA-N
XLogP5.55
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.38
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]carbamate (CID 137446972) is tert-butyl N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of tert-butyl N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]carbamate?
The InChIKey is CEAAHLHXILCSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c1-18(2,3)29-17(27)24-12-6-9-14-15(10-12)26-16(25-14)23-11-4-7-13(8-5-11)28-19(20,21)22/h4-10H,1-3H3,(H,24,27)(H2,23,25,26).
What are the key properties of tert-butyl N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]carbamate?
tert-butyl N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]carbamate has a molecular weight of 408.38 g/mol, XLogP of 5.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]carbamate is sourced from PubChem (CID 137446972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).