2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(2-fluoroethoxy)pyrimidin-5-yl]benzamide

C30H26Cl2FN5O2 — CID 121399242

IUPAC2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(2-fluoroethoxy)pyrimidin-5-yl]benzamide
SMILESCc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4cnc(OCCF)nc4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C30H26Cl2FN5O2/c1-17-10-25-26(11-18(17)2)38-28(37-25)22(19-6-4-3-5-7-19)16-34-29(39)27-23(31)12-20(13-24(27)32)21-14-35-30(36-15-21)40-9-8-33/h3-7,10-15,22H,8-9,16H2,1-2H3,(H,34,39)(H,37,38)
InChIKeyZEZJTEWIIPSHBK-UHFFFAOYSA-N
MW578.48 g/mol
LogP6.85
Rot. Bonds9

About 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(2-fluoroethoxy)pyrimidin-5-yl]benzamide

2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(2-fluoroethoxy)pyrimidin-5-yl]benzamide (PubChem CID 121399242) has the molecular formula C30H26Cl2FN5O2 and a molecular weight of 578.48 g/mol. Its IUPAC name is 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(2-fluoroethoxy)pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(2-fluoroethoxy)pyrimidin-5-yl]benzamide
PubChem CID121399242
Molecular FormulaC30H26Cl2FN5O2
Molecular Weight578.48 g/mol
Exact Mass577.14
IUPAC Name2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(2-fluoroethoxy)pyrimidin-5-yl]benzamide
SMILESCc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4cnc(OCCF)nc4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C30H26Cl2FN5O2/c1-17-10-25-26(11-18(17)2)38-28(37-25)22(19-6-4-3-5-7-19)16-34-29(39)27-23(31)12-20(13-24(27)32)21-14-35-30(36-15-21)40-9-8-33/h3-7,10-15,22H,8-9,16H2,1-2H3,(H,34,39)(H,37,38)
InChIKeyZEZJTEWIIPSHBK-UHFFFAOYSA-N
XLogP6.85
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.48
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 50905713
CID 50905713
CID 58008990
CID 58008990
CID 91799239
CID 91799239
CID 121399237
CID 121399237
CID 121399265
CID 121399265
CID 121399296
CID 121399296
CID 137528190
CID 137528190
CID 21101026
CID 21101026
CID 21101029
CID 21101029
CID 44525183
CID 44525183
CID 44525184
CID 44525184
CID 118127131
CID 118127131

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(2-fluoroethoxy)pyrimidin-5-yl]benzamide?
The IUPAC name of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(2-fluoroethoxy)pyrimidin-5-yl]benzamide (CID 121399242) is 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(2-fluoroethoxy)pyrimidin-5-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(2-fluoroethoxy)pyrimidin-5-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(2-fluoroethoxy)pyrimidin-5-yl]benzamide is Cc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4cnc(OCCF)nc4)cc3Cl)c3ccccc3)[nH]c2cc1C.
What is the InChIKey of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(2-fluoroethoxy)pyrimidin-5-yl]benzamide?
The InChIKey is ZEZJTEWIIPSHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2FN5O2/c1-17-10-25-26(11-18(17)2)38-28(37-25)22(19-6-4-3-5-7-19)16-34-29(39)27-23(31)12-20(13-24(27)32)21-14-35-30(36-15-21)40-9-8-33/h3-7,10-15,22H,8-9,16H2,1-2H3,(H,34,39)(H,37,38).
What are the key properties of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(2-fluoroethoxy)pyrimidin-5-yl]benzamide?
2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(2-fluoroethoxy)pyrimidin-5-yl]benzamide has a molecular weight of 578.48 g/mol, XLogP of 6.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(2-fluoroethoxy)pyrimidin-5-yl]benzamide is sourced from PubChem (CID 121399242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).