tert-butyl N-[3-[5-(hydroxymethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]carbamate

C27H25F3N4O4 — CID 118118130

IUPACtert-butyl N-[3-[5-(hydroxymethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C27H25F3N4O4/c1-26(2,3)38-25(37)31-19-8-5-9-20(14-19)34-22-11-10-16(15-35)12-21(22)32-24(34)33-23(36)17-6-4-7-18(13-17)27(28,29)30/h4-14,35H,15H2,1-3H3,(H,31,37)(H,32,33,36)
InChIKeyQQMYGNGNBSEVPC-UHFFFAOYSA-N
MW526.52 g/mol
LogP6.14
Rot. Bonds5

About tert-butyl N-[3-[5-(hydroxymethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]carbamate

tert-butyl N-[3-[5-(hydroxymethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]carbamate (PubChem CID 118118130) has the molecular formula C27H25F3N4O4 and a molecular weight of 526.52 g/mol. Its IUPAC name is tert-butyl N-[3-[5-(hydroxymethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-(hydroxymethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]carbamate
PubChem CID118118130
Molecular FormulaC27H25F3N4O4
Molecular Weight526.52 g/mol
Exact Mass526.18
IUPAC Nametert-butyl N-[3-[5-(hydroxymethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C27H25F3N4O4/c1-26(2,3)38-25(37)31-19-8-5-9-20(14-19)34-22-11-10-16(15-35)12-21(22)32-24(34)33-23(36)17-6-4-7-18(13-17)27(28,29)30/h4-14,35H,15H2,1-3H3,(H,31,37)(H,32,33,36)
InChIKeyQQMYGNGNBSEVPC-UHFFFAOYSA-N
XLogP6.14
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-(hydroxymethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-(hydroxymethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]carbamate (CID 118118130) is tert-butyl N-[3-[5-(hydroxymethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-(hydroxymethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-(hydroxymethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(CO)ccc32)c1.
What is the InChIKey of tert-butyl N-[3-[5-(hydroxymethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]carbamate?
The InChIKey is QQMYGNGNBSEVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O4/c1-26(2,3)38-25(37)31-19-8-5-9-20(14-19)34-22-11-10-16(15-35)12-21(22)32-24(34)33-23(36)17-6-4-7-18(13-17)27(28,29)30/h4-14,35H,15H2,1-3H3,(H,31,37)(H,32,33,36).
What are the key properties of tert-butyl N-[3-[5-(hydroxymethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]carbamate?
tert-butyl N-[3-[5-(hydroxymethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]carbamate has a molecular weight of 526.52 g/mol, XLogP of 6.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-(hydroxymethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]phenyl]carbamate is sourced from PubChem (CID 118118130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).