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BQBTYNCALDSPER-UHFFFAOYSA-N

C28H26ClF3N6O2 — CID 90229250

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

IUPACN-(3-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(N3CCN(C)CC3)nc12
InChIInChI=1S/C28H26ClF3N6O2/c1-16-21(29)8-5-9-22(16)34-26(40)19-14-17(33-25(39)18-6-3-4-7-20(18)28(30,31)32)15-23-24(19)36-27(35-23)38-12-10-37(2)11-13-38/h3-9,14-15H,10-13H2,1-2H3,(H,33,39)(H,34,40)(H,35,36)
InChIKeyBQBTYNCALDSPER-UHFFFAOYSA-N
MW571.00 g/mol
LogP5.80
Rot. Bonds5

About BQBTYNCALDSPER-UHFFFAOYSA-N

BQBTYNCALDSPER-UHFFFAOYSA-N (PubChem CID 90229250) has the molecular formula C28H26ClF3N6O2 and a molecular weight of 571.00 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameBQBTYNCALDSPER-UHFFFAOYSA-N
PubChem CID90229250
Molecular FormulaC28H26ClF3N6O2
Molecular Weight571.00 g/mol
Exact Mass570.18
IUPAC NameN-(3-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(N3CCN(C)CC3)nc12
InChIInChI=1S/C28H26ClF3N6O2/c1-16-21(29)8-5-9-22(16)34-26(40)19-14-17(33-25(39)18-6-3-4-7-20(18)28(30,31)32)15-23-24(19)36-27(35-23)38-12-10-37(2)11-13-38/h3-9,14-15H,10-13H2,1-2H3,(H,33,39)(H,34,40)(H,35,36)
InChIKeyBQBTYNCALDSPER-UHFFFAOYSA-N
XLogP5.80
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.00
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of BQBTYNCALDSPER-UHFFFAOYSA-N?
The IUPAC name of BQBTYNCALDSPER-UHFFFAOYSA-N (CID 90229250) is N-(3-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for BQBTYNCALDSPER-UHFFFAOYSA-N?
The canonical SMILES for BQBTYNCALDSPER-UHFFFAOYSA-N is Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(N3CCN(C)CC3)nc12.
What is the InChIKey of BQBTYNCALDSPER-UHFFFAOYSA-N?
The InChIKey is BQBTYNCALDSPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N6O2/c1-16-21(29)8-5-9-22(16)34-26(40)19-14-17(33-25(39)18-6-3-4-7-20(18)28(30,31)32)15-23-24(19)36-27(35-23)38-12-10-37(2)11-13-38/h3-9,14-15H,10-13H2,1-2H3,(H,33,39)(H,34,40)(H,35,36).
What are the key properties of BQBTYNCALDSPER-UHFFFAOYSA-N?
BQBTYNCALDSPER-UHFFFAOYSA-N has a molecular weight of 571.00 g/mol, XLogP of 5.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for BQBTYNCALDSPER-UHFFFAOYSA-N is sourced from PubChem (CID 90229250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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