tert-butyl N-[1-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[2-(trifluoromethyl)anilino]-1H-benzimidazol-5-yl]piperidin-4-yl]carbamate

C32H35F3N8O3 — CID 89340293

IUPACtert-butyl N-[1-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[2-(trifluoromethyl)anilino]-1H-benzimidazol-5-yl]piperidin-4-yl]carbamate
SMILES[H]/N=C/c1ccc(NC(=O)c2cc3[nH]c(Nc4ccccc4C(F)(F)F)nc3cc2N2CCC(NC(=O)OC(C)(C)C)CC2)cc1N
InChIInChI=1S/C32H35F3N8O3/c1-31(2,3)46-30(45)39-19-10-12-43(13-11-19)27-16-26-25(15-21(27)28(44)38-20-9-8-18(17-36)23(37)14-20)41-29(42-26)40-24-7-5-4-6-22(24)32(33,34)35/h4-9,14-17,19,36H,10-13,37H2,1-3H3,(H,38,44)(H,39,45)(H2,40,41,42)/b36-17+
InChIKeyVXAIJFMCWLXNEB-KULFSUQXSA-N
MW636.68 g/mol
LogP6.65
Rot. Bonds7

About tert-butyl N-[1-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[2-(trifluoromethyl)anilino]-1H-benzimidazol-5-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[2-(trifluoromethyl)anilino]-1H-benzimidazol-5-yl]piperidin-4-yl]carbamate (PubChem CID 89340293) has the molecular formula C32H35F3N8O3 and a molecular weight of 636.68 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[2-(trifluoromethyl)anilino]-1H-benzimidazol-5-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[2-(trifluoromethyl)anilino]-1H-benzimidazol-5-yl]piperidin-4-yl]carbamate
PubChem CID89340293
Molecular FormulaC32H35F3N8O3
Molecular Weight636.68 g/mol
Exact Mass636.28
IUPAC Nametert-butyl N-[1-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[2-(trifluoromethyl)anilino]-1H-benzimidazol-5-yl]piperidin-4-yl]carbamate
SMILES[H]/N=C/c1ccc(NC(=O)c2cc3[nH]c(Nc4ccccc4C(F)(F)F)nc3cc2N2CCC(NC(=O)OC(C)(C)C)CC2)cc1N
InChIInChI=1S/C32H35F3N8O3/c1-31(2,3)46-30(45)39-19-10-12-43(13-11-19)27-16-26-25(15-21(27)28(44)38-20-9-8-18(17-36)23(37)14-20)41-29(42-26)40-24-7-5-4-6-22(24)32(33,34)35/h4-9,14-17,19,36H,10-13,37H2,1-3H3,(H,38,44)(H,39,45)(H2,40,41,42)/b36-17+
InChIKeyVXAIJFMCWLXNEB-KULFSUQXSA-N
XLogP6.65
TPSA161.25 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.68
LogP ≤ 56.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[2-(trifluoromethyl)anilino]-1H-benzimidazol-5-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[2-(trifluoromethyl)anilino]-1H-benzimidazol-5-yl]piperidin-4-yl]carbamate (CID 89340293) is tert-butyl N-[1-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[2-(trifluoromethyl)anilino]-1H-benzimidazol-5-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[2-(trifluoromethyl)anilino]-1H-benzimidazol-5-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[2-(trifluoromethyl)anilino]-1H-benzimidazol-5-yl]piperidin-4-yl]carbamate is [H]/N=C/c1ccc(NC(=O)c2cc3[nH]c(Nc4ccccc4C(F)(F)F)nc3cc2N2CCC(NC(=O)OC(C)(C)C)CC2)cc1N.
What is the InChIKey of tert-butyl N-[1-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[2-(trifluoromethyl)anilino]-1H-benzimidazol-5-yl]piperidin-4-yl]carbamate?
The InChIKey is VXAIJFMCWLXNEB-KULFSUQXSA-N. The full InChI is InChI=1S/C32H35F3N8O3/c1-31(2,3)46-30(45)39-19-10-12-43(13-11-19)27-16-26-25(15-21(27)28(44)38-20-9-8-18(17-36)23(37)14-20)41-29(42-26)40-24-7-5-4-6-22(24)32(33,34)35/h4-9,14-17,19,36H,10-13,37H2,1-3H3,(H,38,44)(H,39,45)(H2,40,41,42)/b36-17+.
What are the key properties of tert-butyl N-[1-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[2-(trifluoromethyl)anilino]-1H-benzimidazol-5-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[2-(trifluoromethyl)anilino]-1H-benzimidazol-5-yl]piperidin-4-yl]carbamate has a molecular weight of 636.68 g/mol, XLogP of 6.65, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[(3-amino-4-methanimidoylphenyl)carbamoyl]-2-[2-(trifluoromethyl)anilino]-1H-benzimidazol-5-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 89340293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).