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BPIAMOKSQVZDIE-UHFFFAOYSA-N

C26H23ClF3N5O2 — CID 71267548

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(CN(C)C)nc12
InChIInChI=1S/C26H23ClF3N5O2/c1-14-19(27)9-6-10-20(14)33-25(37)17-11-15(12-21-23(17)34-22(32-21)13-35(2)3)31-24(36)16-7-4-5-8-18(16)26(28,29)30/h4-12H,13H2,1-3H3,(H,31,36)(H,32,34)(H,33,37)
InChIKeyBPIAMOKSQVZDIE-UHFFFAOYSA-N
MW529.95 g/mol
LogP6.11
Rot. Bonds6

About BPIAMOKSQVZDIE-UHFFFAOYSA-N

BPIAMOKSQVZDIE-UHFFFAOYSA-N (PubChem CID 71267548) has the molecular formula C26H23ClF3N5O2 and a molecular weight of 529.95 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameBPIAMOKSQVZDIE-UHFFFAOYSA-N
PubChem CID71267548
Molecular FormulaC26H23ClF3N5O2
Molecular Weight529.95 g/mol
Exact Mass529.15
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(CN(C)C)nc12
InChIInChI=1S/C26H23ClF3N5O2/c1-14-19(27)9-6-10-20(14)33-25(37)17-11-15(12-21-23(17)34-22(32-21)13-35(2)3)31-24(36)16-7-4-5-8-18(16)26(28,29)30/h4-12H,13H2,1-3H3,(H,31,36)(H,32,34)(H,33,37)
InChIKeyBPIAMOKSQVZDIE-UHFFFAOYSA-N
XLogP6.11
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.95
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of BPIAMOKSQVZDIE-UHFFFAOYSA-N?
The IUPAC name of BPIAMOKSQVZDIE-UHFFFAOYSA-N (CID 71267548) is N-(3-chloro-2-methylphenyl)-2-[(dimethylamino)methyl]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for BPIAMOKSQVZDIE-UHFFFAOYSA-N?
The canonical SMILES for BPIAMOKSQVZDIE-UHFFFAOYSA-N is Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(CN(C)C)nc12.
What is the InChIKey of BPIAMOKSQVZDIE-UHFFFAOYSA-N?
The InChIKey is BPIAMOKSQVZDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N5O2/c1-14-19(27)9-6-10-20(14)33-25(37)17-11-15(12-21-23(17)34-22(32-21)13-35(2)3)31-24(36)16-7-4-5-8-18(16)26(28,29)30/h4-12H,13H2,1-3H3,(H,31,36)(H,32,34)(H,33,37).
What are the key properties of BPIAMOKSQVZDIE-UHFFFAOYSA-N?
BPIAMOKSQVZDIE-UHFFFAOYSA-N has a molecular weight of 529.95 g/mol, XLogP of 6.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for BPIAMOKSQVZDIE-UHFFFAOYSA-N is sourced from PubChem (CID 71267548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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