ethyl 4-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate

C30H23F3N4O3 — CID 44525440

IUPACethyl 4-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)c2)cc1
InChIInChI=1S/C30H23F3N4O3/c1-2-40-28(38)20-10-13-23(14-11-20)34-29(39)35-24-5-3-4-21(16-24)18-6-8-19(9-7-18)27-36-25-15-12-22(30(31,32)33)17-26(25)37-27/h3-17H,2H2,1H3,(H,36,37)(H2,34,35,39)
InChIKeyJFPVQRSUXHGFFP-UHFFFAOYSA-N
MW544.53 g/mol
LogP7.74
Rot. Bonds6

About ethyl 4-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate

ethyl 4-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate (PubChem CID 44525440) has the molecular formula C30H23F3N4O3 and a molecular weight of 544.53 g/mol. Its IUPAC name is ethyl 4-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate
PubChem CID44525440
Molecular FormulaC30H23F3N4O3
Molecular Weight544.53 g/mol
Exact Mass544.17
IUPAC Nameethyl 4-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)c2)cc1
InChIInChI=1S/C30H23F3N4O3/c1-2-40-28(38)20-10-13-23(14-11-20)34-29(39)35-24-5-3-4-21(16-24)18-6-8-19(9-7-18)27-36-25-15-12-22(30(31,32)33)17-26(25)37-27/h3-17H,2H2,1H3,(H,36,37)(H2,34,35,39)
InChIKeyJFPVQRSUXHGFFP-UHFFFAOYSA-N
XLogP7.74
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Benzimidazole-5-carboxylic acid, 2-(trifluoromethyl)-, methyl ester
CID 55935
Brd4770
CID 72193870
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
2-(4-fluorophenyl)-1H-1,3-benzodiazole-6-carboxylic acid
CID 17010630
1H-naphtho[2,3-d]imidazol-2-ylmethyl 4-aminobenzoate
CID 768528
4-Amino-benzoic acid 3-(1H-naphtho[2,3-d]imidazol-2-yl)-propyl ester
CID 3147224
4-Amino-benzoic acid 1H-benzoimidazol-2-ylmethyl ester
CID 649066
Methyl 4-(1H-benzo[d]imidazol-2-yl)benzoate
CID 2328806
trans-4-[5-(4-Fluoro-phenyl)-1H-benzoimidazol-2-yl]-spiro[cyclohexane-1,1''-isobenzofuran]-3''-one
CID 9979057
1'-(5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one
CID 10110741
ethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate
CID 14471158
methyl 4-[4,5-bis[4-(dimethylamino)phenyl]-1H-imidazol-2-yl]benzoate
CID 15512298

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate (CID 44525440) is ethyl 4-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2cccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cc3)c2)cc1.
What is the InChIKey of ethyl 4-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate?
The InChIKey is JFPVQRSUXHGFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4O3/c1-2-40-28(38)20-10-13-23(14-11-20)34-29(39)35-24-5-3-4-21(16-24)18-6-8-19(9-7-18)27-36-25-15-12-22(30(31,32)33)17-26(25)37-27/h3-17H,2H2,1H3,(H,36,37)(H2,34,35,39).
What are the key properties of ethyl 4-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate?
ethyl 4-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate has a molecular weight of 544.53 g/mol, XLogP of 7.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 44525440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).