3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-prop-2-enylbenzamide;3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-propylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-methylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-prop-2-enylbenzamide

C86H86Br2F2I2N12O4 — CID 159010547

IUPAC3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-prop-2-enylbenzamide;3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-propylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-methylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1nc2ccccc2n1CC1CC1)C(=O)c1ccc(F)c(Br)c1.C=CCN(Cc1nc2ccccc2n1CC1CC1)C(=O)c1cccc(I)c1.CCCN(Cc1nc2ccccc2n1CC1CC1)C(=O)c1ccc(F)c(Br)c1.CN(Cc1nc2ccccc2n1CC1CC1)C(=O)c1cccc(I)c1
InChIInChI=1S/C22H23BrFN3O.C22H21BrFN3O.C22H22IN3O.C20H20IN3O/c2*1-2-11-26(22(28)16-9-10-18(24)17(23)12-16)14-21-25-19-5-3-4-6-20(19)27(21)13-15-7-8-15;1-2-12-25(22(27)17-6-5-7-18(23)13-17)15-21-24-19-8-3-4-9-20(19)26(21)14-16-10-11-16;1-23(20(25)15-5-4-6-16(21)11-15)13-19-22-17-7-2-3-8-18(17)24(19)12-14-9-10-14/h3-6,9-10,12,15H,2,7-8,11,13-14H2,1H3;2-6,9-10,12,15H,1,7-8,11,13-14H2;2-9,13,16H,1,10-12,14-15H2;2-8,11,14H,9-10,12-13H2,1H3
InChIKeyJSKUQDFBXXQWBT-UHFFFAOYSA-N
MW1803.33 g/mol
LogP19.78
Rot. Bonds26

About 3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-prop-2-enylbenzamide;3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-propylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-methylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-prop-2-enylbenzamide

3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-prop-2-enylbenzamide;3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-propylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-methylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-prop-2-enylbenzamide (PubChem CID 159010547) has the molecular formula C86H86Br2F2I2N12O4 and a molecular weight of 1803.33 g/mol. Its IUPAC name is 3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-prop-2-enylbenzamide;3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-propylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-methylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-prop-2-enylbenzamide;3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-propylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-methylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-prop-2-enylbenzamide
PubChem CID159010547
Molecular FormulaC86H86Br2F2I2N12O4
Molecular Weight1803.33 g/mol
Exact Mass1800.33
IUPAC Name3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-prop-2-enylbenzamide;3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-propylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-methylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1nc2ccccc2n1CC1CC1)C(=O)c1ccc(F)c(Br)c1.C=CCN(Cc1nc2ccccc2n1CC1CC1)C(=O)c1cccc(I)c1.CCCN(Cc1nc2ccccc2n1CC1CC1)C(=O)c1ccc(F)c(Br)c1.CN(Cc1nc2ccccc2n1CC1CC1)C(=O)c1cccc(I)c1
InChIInChI=1S/C22H23BrFN3O.C22H21BrFN3O.C22H22IN3O.C20H20IN3O/c2*1-2-11-26(22(28)16-9-10-18(24)17(23)12-16)14-21-25-19-5-3-4-6-20(19)27(21)13-15-7-8-15;1-2-12-25(22(27)17-6-5-7-18(23)13-17)15-21-24-19-8-3-4-9-20(19)26(21)14-16-10-11-16;1-23(20(25)15-5-4-6-16(21)11-15)13-19-22-17-7-2-3-8-18(17)24(19)12-14-9-10-14/h3-6,9-10,12,15H,2,7-8,11,13-14H2,1H3;2-6,9-10,12,15H,1,7-8,11,13-14H2;2-9,13,16H,1,10-12,14-15H2;2-8,11,14H,9-10,12-13H2,1H3
InChIKeyJSKUQDFBXXQWBT-UHFFFAOYSA-N
XLogP19.78
TPSA152.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001803.33
LogP ≤ 519.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-prop-2-enylbenzamide;3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-propylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-methylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-prop-2-enylbenzamide?
The IUPAC name of 3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-prop-2-enylbenzamide;3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-propylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-methylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-prop-2-enylbenzamide (CID 159010547) is 3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-prop-2-enylbenzamide;3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-propylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-methylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-prop-2-enylbenzamide;3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-propylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-methylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-prop-2-enylbenzamide?
The canonical SMILES for 3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-prop-2-enylbenzamide;3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-propylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-methylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-prop-2-enylbenzamide is C=CCN(Cc1nc2ccccc2n1CC1CC1)C(=O)c1ccc(F)c(Br)c1.C=CCN(Cc1nc2ccccc2n1CC1CC1)C(=O)c1cccc(I)c1.CCCN(Cc1nc2ccccc2n1CC1CC1)C(=O)c1ccc(F)c(Br)c1.CN(Cc1nc2ccccc2n1CC1CC1)C(=O)c1cccc(I)c1.
What is the InChIKey of 3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-prop-2-enylbenzamide;3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-propylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-methylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-prop-2-enylbenzamide?
The InChIKey is JSKUQDFBXXQWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN3O.C22H21BrFN3O.C22H22IN3O.C20H20IN3O/c2*1-2-11-26(22(28)16-9-10-18(24)17(23)12-16)14-21-25-19-5-3-4-6-20(19)27(21)13-15-7-8-15;1-2-12-25(22(27)17-6-5-7-18(23)13-17)15-21-24-19-8-3-4-9-20(19)26(21)14-16-10-11-16;1-23(20(25)15-5-4-6-16(21)11-15)13-19-22-17-7-2-3-8-18(17)24(19)12-14-9-10-14/h3-6,9-10,12,15H,2,7-8,11,13-14H2,1H3;2-6,9-10,12,15H,1,7-8,11,13-14H2;2-9,13,16H,1,10-12,14-15H2;2-8,11,14H,9-10,12-13H2,1H3.
What are the key properties of 3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-prop-2-enylbenzamide;3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-propylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-methylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-prop-2-enylbenzamide?
3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-prop-2-enylbenzamide;3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-propylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-methylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-prop-2-enylbenzamide has a molecular weight of 1803.33 g/mol, XLogP of 19.78, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-prop-2-enylbenzamide;3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-propylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-methylbenzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-iodo-N-prop-2-enylbenzamide is sourced from PubChem (CID 159010547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).