2-[4-[5-(4-methoxyphenyl)benzimidazol-1-yl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

C35H34F3N5O2 — CID 11993288

IUPAC2-[4-[5-(4-methoxyphenyl)benzimidazol-1-yl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C35H34F3N5O2/c1-41-15-17-42(18-16-41)22-27-5-9-28(21-31(27)35(36,37)38)40-34(44)19-24-3-10-29(11-4-24)43-23-39-32-20-26(8-14-33(32)43)25-6-12-30(45-2)13-7-25/h3-14,20-21,23H,15-19,22H2,1-2H3,(H,40,44)
InChIKeyYMZPXAGMQPRLPN-UHFFFAOYSA-N
MW613.68 g/mol
LogP6.65
Rot. Bonds8

About 2-[4-[5-(4-methoxyphenyl)benzimidazol-1-yl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide

2-[4-[5-(4-methoxyphenyl)benzimidazol-1-yl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 11993288) has the molecular formula C35H34F3N5O2 and a molecular weight of 613.68 g/mol. Its IUPAC name is 2-[4-[5-(4-methoxyphenyl)benzimidazol-1-yl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[5-(4-methoxyphenyl)benzimidazol-1-yl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
PubChem CID11993288
Molecular FormulaC35H34F3N5O2
Molecular Weight613.68 g/mol
Exact Mass613.27
IUPAC Name2-[4-[5-(4-methoxyphenyl)benzimidazol-1-yl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C35H34F3N5O2/c1-41-15-17-42(18-16-41)22-27-5-9-28(21-31(27)35(36,37)38)40-34(44)19-24-3-10-29(11-4-24)43-23-39-32-20-26(8-14-33(32)43)25-6-12-30(45-2)13-7-25/h3-14,20-21,23H,15-19,22H2,1-2H3,(H,40,44)
InChIKeyYMZPXAGMQPRLPN-UHFFFAOYSA-N
XLogP6.65
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.68
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-methoxyphenyl)benzimidazol-1-yl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[5-(4-methoxyphenyl)benzimidazol-1-yl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide (CID 11993288) is 2-[4-[5-(4-methoxyphenyl)benzimidazol-1-yl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[5-(4-methoxyphenyl)benzimidazol-1-yl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[5-(4-methoxyphenyl)benzimidazol-1-yl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is COc1ccc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of 2-[4-[5-(4-methoxyphenyl)benzimidazol-1-yl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YMZPXAGMQPRLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N5O2/c1-41-15-17-42(18-16-41)22-27-5-9-28(21-31(27)35(36,37)38)40-34(44)19-24-3-10-29(11-4-24)43-23-39-32-20-26(8-14-33(32)43)25-6-12-30(45-2)13-7-25/h3-14,20-21,23H,15-19,22H2,1-2H3,(H,40,44).
What are the key properties of 2-[4-[5-(4-methoxyphenyl)benzimidazol-1-yl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide?
2-[4-[5-(4-methoxyphenyl)benzimidazol-1-yl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 613.68 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-methoxyphenyl)benzimidazol-1-yl]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 11993288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).