benzyl 4-[[6-[[2-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate

C33H29F3N6O3 — CID 67201699

IUPACbenzyl 4-[[6-[[2-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESO=C(Nc1ccc(CN2CCN(C(=O)OCc3ccccc3)CC2)cn1)c1cccc2[nH]c(-c3ccccc3C(F)(F)F)nc12
InChIInChI=1S/C33H29F3N6O3/c34-33(35,36)26-11-5-4-9-24(26)30-38-27-12-6-10-25(29(27)40-30)31(43)39-28-14-13-23(19-37-28)20-41-15-17-42(18-16-41)32(44)45-21-22-7-2-1-3-8-22/h1-14,19H,15-18,20-21H2,(H,38,40)(H,37,39,43)
InChIKeyLWBIGHYAWLYQIQ-UHFFFAOYSA-N
MW614.63 g/mol
LogP6.35
Rot. Bonds7

About benzyl 4-[[6-[[2-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate

benzyl 4-[[6-[[2-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 67201699) has the molecular formula C33H29F3N6O3 and a molecular weight of 614.63 g/mol. Its IUPAC name is benzyl 4-[[6-[[2-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[6-[[2-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID67201699
Molecular FormulaC33H29F3N6O3
Molecular Weight614.63 g/mol
Exact Mass614.23
IUPAC Namebenzyl 4-[[6-[[2-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESO=C(Nc1ccc(CN2CCN(C(=O)OCc3ccccc3)CC2)cn1)c1cccc2[nH]c(-c3ccccc3C(F)(F)F)nc12
InChIInChI=1S/C33H29F3N6O3/c34-33(35,36)26-11-5-4-9-24(26)30-38-27-12-6-10-25(29(27)40-30)31(43)39-28-14-13-23(19-37-28)20-41-15-17-42(18-16-41)32(44)45-21-22-7-2-1-3-8-22/h1-14,19H,15-18,20-21H2,(H,38,40)(H,37,39,43)
InChIKeyLWBIGHYAWLYQIQ-UHFFFAOYSA-N
XLogP6.35
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.63
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[6-[[2-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[[6-[[2-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 67201699) is benzyl 4-[[6-[[2-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[6-[[2-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[[6-[[2-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate is O=C(Nc1ccc(CN2CCN(C(=O)OCc3ccccc3)CC2)cn1)c1cccc2[nH]c(-c3ccccc3C(F)(F)F)nc12.
What is the InChIKey of benzyl 4-[[6-[[2-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is LWBIGHYAWLYQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N6O3/c34-33(35,36)26-11-5-4-9-24(26)30-38-27-12-6-10-25(29(27)40-30)31(43)39-28-14-13-23(19-37-28)20-41-15-17-42(18-16-41)32(44)45-21-22-7-2-1-3-8-22/h1-14,19H,15-18,20-21H2,(H,38,40)(H,37,39,43).
What are the key properties of benzyl 4-[[6-[[2-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?
benzyl 4-[[6-[[2-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 614.63 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[6-[[2-[2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carbonyl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 67201699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).