N-[3-[[1-(6-chloropyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C26H18ClF3N6O — CID 15949525

IUPACN-[3-[[1-(6-chloropyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(Cl)ncn1
InChIInChI=1S/C26H18ClF3N6O/c1-15-9-10-18(33-24(37)16-5-4-6-17(11-16)26(28,29)30)12-20(15)35-25-34-19-7-2-3-8-21(19)36(25)23-13-22(27)31-14-32-23/h2-14H,1H3,(H,33,37)(H,34,35)
InChIKeyKNHQCAPUHAYVMO-UHFFFAOYSA-N
MW522.92 g/mol
LogP6.79
Rot. Bonds5

About N-[3-[[1-(6-chloropyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[[1-(6-chloropyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 15949525) has the molecular formula C26H18ClF3N6O and a molecular weight of 522.92 g/mol. Its IUPAC name is N-[3-[[1-(6-chloropyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[1-(6-chloropyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID15949525
Molecular FormulaC26H18ClF3N6O
Molecular Weight522.92 g/mol
Exact Mass522.12
IUPAC NameN-[3-[[1-(6-chloropyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(Cl)ncn1
InChIInChI=1S/C26H18ClF3N6O/c1-15-9-10-18(33-24(37)16-5-4-6-17(11-16)26(28,29)30)12-20(15)35-25-34-19-7-2-3-8-21(19)36(25)23-13-22(27)31-14-32-23/h2-14H,1H3,(H,33,37)(H,34,35)
InChIKeyKNHQCAPUHAYVMO-UHFFFAOYSA-N
XLogP6.79
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.92
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(6-chloropyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[1-(6-chloropyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 15949525) is N-[3-[[1-(6-chloropyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[1-(6-chloropyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[1-(6-chloropyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(Cl)ncn1.
What is the InChIKey of N-[3-[[1-(6-chloropyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KNHQCAPUHAYVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N6O/c1-15-9-10-18(33-24(37)16-5-4-6-17(11-16)26(28,29)30)12-20(15)35-25-34-19-7-2-3-8-21(19)36(25)23-13-22(27)31-14-32-23/h2-14H,1H3,(H,33,37)(H,34,35).
What are the key properties of N-[3-[[1-(6-chloropyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[1-(6-chloropyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 522.92 g/mol, XLogP of 6.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-(6-chloropyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 15949525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).