N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]benzamide;methyl 1-(1-prop-2-enoylpiperidin-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylate

C54H58F3N9O6 — CID 118223955

IUPACN-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]benzamide;methyl 1-(1-prop-2-enoylpiperidin-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylate
SMILESC=CC(=O)N1CCCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C(=O)OC)ccc32)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccccc3)nc3cc(CN4CCCC4)cc(C)c32)C1
InChIInChI=1S/C29H35N5O2.C25H23F3N4O4/c1-3-26(35)33-16-8-7-13-24(20-33)34-27-21(2)17-22(19-32-14-9-10-15-32)18-25(27)30-29(34)31-28(36)23-11-5-4-6-12-23;1-3-21(33)31-11-5-8-18(14-31)32-20-10-9-16(23(35)36-2)13-19(20)29-24(32)30-22(34)15-6-4-7-17(12-15)25(26,27)28/h3-6,11-12,17-18,24H,1,7-10,13-16,19-20H2,2H3,(H,30,31,36);3-4,6-7,9-10,12-13,18H,1,5,8,11,14H2,2H3,(H,29,30,34)/t24-;/m1./s1
InChIKeyUWOPHYRRZIVJGQ-GJFSDDNBSA-N
MW986.11 g/mol
LogP9.38
Rot. Bonds11

About N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]benzamide;methyl 1-(1-prop-2-enoylpiperidin-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylate

N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]benzamide;methyl 1-(1-prop-2-enoylpiperidin-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylate (PubChem CID 118223955) has the molecular formula C54H58F3N9O6 and a molecular weight of 986.11 g/mol. Its IUPAC name is N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]benzamide;methyl 1-(1-prop-2-enoylpiperidin-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylate.

Molecular Properties

Compound NameN-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]benzamide;methyl 1-(1-prop-2-enoylpiperidin-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylate
PubChem CID118223955
Molecular FormulaC54H58F3N9O6
Molecular Weight986.11 g/mol
Exact Mass985.45
IUPAC NameN-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]benzamide;methyl 1-(1-prop-2-enoylpiperidin-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylate
SMILESC=CC(=O)N1CCCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C(=O)OC)ccc32)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccccc3)nc3cc(CN4CCCC4)cc(C)c32)C1
InChIInChI=1S/C29H35N5O2.C25H23F3N4O4/c1-3-26(35)33-16-8-7-13-24(20-33)34-27-21(2)17-22(19-32-14-9-10-15-32)18-25(27)30-29(34)31-28(36)23-11-5-4-6-12-23;1-3-21(33)31-11-5-8-18(14-31)32-20-10-9-16(23(35)36-2)13-19(20)29-24(32)30-22(34)15-6-4-7-17(12-15)25(26,27)28/h3-6,11-12,17-18,24H,1,7-10,13-16,19-20H2,2H3,(H,30,31,36);3-4,6-7,9-10,12-13,18H,1,5,8,11,14H2,2H3,(H,29,30,34)/t24-;/m1./s1
InChIKeyUWOPHYRRZIVJGQ-GJFSDDNBSA-N
XLogP9.38
TPSA164.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.11
LogP ≤ 59.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]benzamide;methyl 1-(1-prop-2-enoylpiperidin-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylate?
The IUPAC name of N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]benzamide;methyl 1-(1-prop-2-enoylpiperidin-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylate (CID 118223955) is N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]benzamide;methyl 1-(1-prop-2-enoylpiperidin-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylate.
What is the SMILES notation for N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]benzamide;methyl 1-(1-prop-2-enoylpiperidin-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylate?
The canonical SMILES for N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]benzamide;methyl 1-(1-prop-2-enoylpiperidin-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylate is C=CC(=O)N1CCCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C(=O)OC)ccc32)C1.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccccc3)nc3cc(CN4CCCC4)cc(C)c32)C1.
What is the InChIKey of N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]benzamide;methyl 1-(1-prop-2-enoylpiperidin-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylate?
The InChIKey is UWOPHYRRZIVJGQ-GJFSDDNBSA-N. The full InChI is InChI=1S/C29H35N5O2.C25H23F3N4O4/c1-3-26(35)33-16-8-7-13-24(20-33)34-27-21(2)17-22(19-32-14-9-10-15-32)18-25(27)30-29(34)31-28(36)23-11-5-4-6-12-23;1-3-21(33)31-11-5-8-18(14-31)32-20-10-9-16(23(35)36-2)13-19(20)29-24(32)30-22(34)15-6-4-7-17(12-15)25(26,27)28/h3-6,11-12,17-18,24H,1,7-10,13-16,19-20H2,2H3,(H,30,31,36);3-4,6-7,9-10,12-13,18H,1,5,8,11,14H2,2H3,(H,29,30,34)/t24-;/m1./s1.
What are the key properties of N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]benzamide;methyl 1-(1-prop-2-enoylpiperidin-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylate?
N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]benzamide;methyl 1-(1-prop-2-enoylpiperidin-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylate has a molecular weight of 986.11 g/mol, XLogP of 9.38, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]benzamide;methyl 1-(1-prop-2-enoylpiperidin-3-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 118223955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).