tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-2-yl]piperazine-1-carboxylate

C33H46FN5O5 — CID 150291997

IUPACtert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-2-yl]piperazine-1-carboxylate
SMILESCc1cc(OCCNC(=O)OC(C)(C)C)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C33H46FN5O5/c1-21-16-25-28(26(17-21)42-15-10-35-30(40)43-32(4,5)6)36-29(39(25)20-24-18-22(2)27(34)23(3)19-24)37-11-13-38(14-12-37)31(41)44-33(7,8)9/h16-19H,10-15,20H2,1-9H3,(H,35,40)
InChIKeyGHTZULNWYMSWRQ-UHFFFAOYSA-N
MW611.76 g/mol
LogP6.11
Rot. Bonds7

About tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-2-yl]piperazine-1-carboxylate (PubChem CID 150291997) has the molecular formula C33H46FN5O5 and a molecular weight of 611.76 g/mol. Its IUPAC name is tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-2-yl]piperazine-1-carboxylate
PubChem CID150291997
Molecular FormulaC33H46FN5O5
Molecular Weight611.76 g/mol
Exact Mass611.35
IUPAC Nametert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-2-yl]piperazine-1-carboxylate
SMILESCc1cc(OCCNC(=O)OC(C)(C)C)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C33H46FN5O5/c1-21-16-25-28(26(17-21)42-15-10-35-30(40)43-32(4,5)6)36-29(39(25)20-24-18-22(2)27(34)23(3)19-24)37-11-13-38(14-12-37)31(41)44-33(7,8)9/h16-19H,10-15,20H2,1-9H3,(H,35,40)
InChIKeyGHTZULNWYMSWRQ-UHFFFAOYSA-N
XLogP6.11
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.76
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-[7-(benzyloxy)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]-3-ethylurea
CID 21366049
1-Benzyl-7-methoxy-2-piperazin-1-ylbenzimidazole
CID 11723654
1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxy-3-methylbenzimidazol-5-yl)-2-pyridinyl]ethyl]urea
CID 164536639
1-Benzyl-4-methoxy-2-piperazin-1-ylbenzimidazole
CID 10853289
US10150728, Example I-709
CID 122497839
US10150728, Example I-600
CID 122498112
US11028090, Example 144
CID 142406367
tert-butyl 2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluoro-4-phenylmethoxybenzimidazole-1-carboxylate
CID 147510765
1-methyl-N-(2-phenylethyl)-7-piperidin-4-yloxybenzimidazole-2-carboxamide;hydrochloride
CID 145986528
N-benzyl-1-methyl-7-piperidin-4-yloxybenzimidazole-2-carboxamide;hydrochloride
CID 145987394
benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpiperidine-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate
CID 155563036
tert-butyl 4-[(2,4-difluorophenyl)methoxy]-2-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
CID 146363783

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-2-yl]piperazine-1-carboxylate (CID 150291997) is tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-2-yl]piperazine-1-carboxylate is Cc1cc(OCCNC(=O)OC(C)(C)C)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.
What is the InChIKey of tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-2-yl]piperazine-1-carboxylate?
The InChIKey is GHTZULNWYMSWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46FN5O5/c1-21-16-25-28(26(17-21)42-15-10-35-30(40)43-32(4,5)6)36-29(39(25)20-24-18-22(2)27(34)23(3)19-24)37-11-13-38(14-12-37)31(41)44-33(7,8)9/h16-19H,10-15,20H2,1-9H3,(H,35,40).
What are the key properties of tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-2-yl]piperazine-1-carboxylate has a molecular weight of 611.76 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 150291997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).