tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]phenyl]carbamate

C28H33F3N4O4 — CID 176902213

IUPACtert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]phenyl]carbamate
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cc2cccc(NC(=O)OC(C)(C)C)c2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H33F3N4O4/c1-26(2,3)38-24(36)32-20-10-8-9-19(22(20)34-25(37)39-27(4,5)6)15-17-11-13-18(14-12-17)23-33-21(16-35(23)7)28(29,30)31/h8-14,16H,15H2,1-7H3,(H,32,36)(H,34,37)
InChIKeyMSCYAFJBSRZBIU-UHFFFAOYSA-N
MW546.59 g/mol
LogP7.39
Rot. Bonds5

About tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]phenyl]carbamate

tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]phenyl]carbamate (PubChem CID 176902213) has the molecular formula C28H33F3N4O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]phenyl]carbamate
PubChem CID176902213
Molecular FormulaC28H33F3N4O4
Molecular Weight546.59 g/mol
Exact Mass546.25
IUPAC Nametert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]phenyl]carbamate
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cc2cccc(NC(=O)OC(C)(C)C)c2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H33F3N4O4/c1-26(2,3)38-24(36)32-20-10-8-9-19(22(20)34-25(37)39-27(4,5)6)15-17-11-13-18(14-12-17)23-33-21(16-35(23)7)28(29,30)31/h8-14,16H,15H2,1-7H3,(H,32,36)(H,34,37)
InChIKeyMSCYAFJBSRZBIU-UHFFFAOYSA-N
XLogP7.39
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate
CID 172584004
tert-butyl 2-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 172584035
tert-butyl N-(2-ethyl-6-fluorophenyl)carbamate
CID 153485690
[2-methyl-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol
CID 164881354
3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid
CID 131617499
8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine
CID 171782524
2-(2-methoxyphenyl)-5-methyl-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-d]pyrimidine
CID 172838907
tert-butyl N-[2-(hydroxymethyl)-3-methylphenyl]carbamate
CID 14368463
tert-butyl N-(2-methyl-3-sulfamoylphenyl)carbamate
CID 65142606
tert-butyl N-(2-methyl-6-propan-2-ylphenyl)carbamate
CID 65142644
propan-2-yl 4-bromo-5-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 70930011
(2S)-2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)phenyl]propanoic acid
CID 154196971

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]phenyl]carbamate (CID 176902213) is tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]phenyl]carbamate is Cn1cc(C(F)(F)F)nc1-c1ccc(Cc2cccc(NC(=O)OC(C)(C)C)c2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]phenyl]carbamate?
The InChIKey is MSCYAFJBSRZBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O4/c1-26(2,3)38-24(36)32-20-10-8-9-19(22(20)34-25(37)39-27(4,5)6)15-17-11-13-18(14-12-17)23-33-21(16-35(23)7)28(29,30)31/h8-14,16H,15H2,1-7H3,(H,32,36)(H,34,37).
What are the key properties of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]phenyl]carbamate?
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]phenyl]carbamate has a molecular weight of 546.59 g/mol, XLogP of 7.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 176902213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).