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

C29H30F3N5O — CID 25066424

IUPAC2-[4-(benzimidazol-1-yl)phenyl]-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]acetamide
SMILESCN1CCC(N(C)c2cc(NC(=O)Cc3ccc(-n4cnc5ccccc54)cc3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H30F3N5O/c1-35-13-11-23(12-14-35)36(2)25-17-21(29(30,31)32)16-22(18-25)34-28(38)15-20-7-9-24(10-8-20)37-19-33-26-5-3-4-6-27(26)37/h3-10,16-19,23H,11-15H2,1-2H3,(H,34,38)
InChIKeyKKNUJCRIPLGZGW-UHFFFAOYSA-N
MW521.59 g/mol
LogP5.76
Rot. Bonds6

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

2-[4-(benzimidazol-1-yl)phenyl]-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 25066424) has the molecular formula C29H30F3N5O and a molecular weight of 521.59 g/mol. Its IUPAC name is 2-[4-(benzimidazol-1-yl)phenyl]-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(benzimidazol-1-yl)phenyl]-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]acetamide
PubChem CID25066424
Molecular FormulaC29H30F3N5O
Molecular Weight521.59 g/mol
Exact Mass521.24
IUPAC Name2-[4-(benzimidazol-1-yl)phenyl]-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]acetamide
SMILESCN1CCC(N(C)c2cc(NC(=O)Cc3ccc(-n4cnc5ccccc54)cc3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H30F3N5O/c1-35-13-11-23(12-14-35)36(2)25-17-21(29(30,31)32)16-22(18-25)34-28(38)15-20-7-9-24(10-8-20)37-19-33-26-5-3-4-6-27(26)37/h3-10,16-19,23H,11-15H2,1-2H3,(H,34,38)
InChIKeyKKNUJCRIPLGZGW-UHFFFAOYSA-N
XLogP5.76
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzimidazol-1-yl)phenyl]-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(benzimidazol-1-yl)phenyl]-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]acetamide (CID 25066424) is 2-[4-(benzimidazol-1-yl)phenyl]-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(benzimidazol-1-yl)phenyl]-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(benzimidazol-1-yl)phenyl]-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]acetamide is CN1CCC(N(C)c2cc(NC(=O)Cc3ccc(-n4cnc5ccccc54)cc3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-(benzimidazol-1-yl)phenyl]-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KKNUJCRIPLGZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O/c1-35-13-11-23(12-14-35)36(2)25-17-21(29(30,31)32)16-22(18-25)34-28(38)15-20-7-9-24(10-8-20)37-19-33-26-5-3-4-6-27(26)37/h3-10,16-19,23H,11-15H2,1-2H3,(H,34,38).
What are the key properties of 2-[4-(benzimidazol-1-yl)phenyl]-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]acetamide?
2-[4-(benzimidazol-1-yl)phenyl]-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 521.59 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzimidazol-1-yl)phenyl]-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 25066424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).