tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate

C32H32F3N7O4 — CID 146492677

IUPACtert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate
SMILESCOc1nc2ccccc2cc1-c1cnc([C@@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)Cn2c(C(F)(F)F)nc3ccccc32)[nH]1
InChIInChI=1S/C32H32F3N7O4/c1-31(2,3)46-30(44)40-13-14-41(26(43)18-42-24-12-8-7-11-22(24)39-29(42)32(33,34)35)25(17-40)27-36-16-23(37-27)20-15-19-9-5-6-10-21(19)38-28(20)45-4/h5-12,15-16,25H,13-14,17-18H2,1-4H3,(H,36,37)/t25-/m0/s1
InChIKeyVLJCOJLDFBTMEZ-VWLOTQADSA-N
MW635.65 g/mol
LogP5.82
Rot. Bonds5

About tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate

tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 146492677) has the molecular formula C32H32F3N7O4 and a molecular weight of 635.65 g/mol. Its IUPAC name is tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID146492677
Molecular FormulaC32H32F3N7O4
Molecular Weight635.65 g/mol
Exact Mass635.25
IUPAC Nametert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate
SMILESCOc1nc2ccccc2cc1-c1cnc([C@@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)Cn2c(C(F)(F)F)nc3ccccc32)[nH]1
InChIInChI=1S/C32H32F3N7O4/c1-31(2,3)46-30(44)40-13-14-41(26(43)18-42-24-12-8-7-11-22(24)39-29(42)32(33,34)35)25(17-40)27-36-16-23(37-27)20-15-19-9-5-6-10-21(19)38-28(20)45-4/h5-12,15-16,25H,13-14,17-18H2,1-4H3,(H,36,37)/t25-/m0/s1
InChIKeyVLJCOJLDFBTMEZ-VWLOTQADSA-N
XLogP5.82
TPSA118.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.65
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate (CID 146492677) is tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate is COc1nc2ccccc2cc1-c1cnc([C@@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)Cn2c(C(F)(F)F)nc3ccccc32)[nH]1.
What is the InChIKey of tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is VLJCOJLDFBTMEZ-VWLOTQADSA-N. The full InChI is InChI=1S/C32H32F3N7O4/c1-31(2,3)46-30(44)40-13-14-41(26(43)18-42-24-12-8-7-11-22(24)39-29(42)32(33,34)35)25(17-40)27-36-16-23(37-27)20-15-19-9-5-6-10-21(19)38-28(20)45-4/h5-12,15-16,25H,13-14,17-18H2,1-4H3,(H,36,37)/t25-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 635.65 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 146492677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).