4-[2-(3-chlorophenyl)ethylamino]-3-[4-methyl-6-[4-(3,4,4-trifluorobut-3-enyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one

C29H30ClF3N6O — CID 142174766

IUPAC4-[2-(3-chlorophenyl)ethylamino]-3-[4-methyl-6-[4-(3,4,4-trifluorobut-3-enyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
SMILESCc1cc(N2CCN(CCC(F)=C(F)F)CC2)cc2[nH]c(-c3c(NCCc4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C29H30ClF3N6O/c1-18-15-21(39-13-11-38(12-14-39)10-7-22(31)27(32)33)17-24-26(18)37-28(36-24)25-23(6-9-35-29(25)40)34-8-5-19-3-2-4-20(30)16-19/h2-4,6,9,15-17H,5,7-8,10-14H2,1H3,(H,36,37)(H2,34,35,40)
InChIKeyVWGOXGQPQQWEIN-UHFFFAOYSA-N
MW571.05 g/mol
LogP6.12
Rot. Bonds9

About 4-[2-(3-chlorophenyl)ethylamino]-3-[4-methyl-6-[4-(3,4,4-trifluorobut-3-enyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one

4-[2-(3-chlorophenyl)ethylamino]-3-[4-methyl-6-[4-(3,4,4-trifluorobut-3-enyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 142174766) has the molecular formula C29H30ClF3N6O and a molecular weight of 571.05 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)ethylamino]-3-[4-methyl-6-[4-(3,4,4-trifluorobut-3-enyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)ethylamino]-3-[4-methyl-6-[4-(3,4,4-trifluorobut-3-enyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
PubChem CID142174766
Molecular FormulaC29H30ClF3N6O
Molecular Weight571.05 g/mol
Exact Mass570.21
IUPAC Name4-[2-(3-chlorophenyl)ethylamino]-3-[4-methyl-6-[4-(3,4,4-trifluorobut-3-enyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
SMILESCc1cc(N2CCN(CCC(F)=C(F)F)CC2)cc2[nH]c(-c3c(NCCc4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C29H30ClF3N6O/c1-18-15-21(39-13-11-38(12-14-39)10-7-22(31)27(32)33)17-24-26(18)37-28(36-24)25-23(6-9-35-29(25)40)34-8-5-19-3-2-4-20(30)16-19/h2-4,6,9,15-17H,5,7-8,10-14H2,1H3,(H,36,37)(H2,34,35,40)
InChIKeyVWGOXGQPQQWEIN-UHFFFAOYSA-N
XLogP6.12
TPSA80.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.05
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2-(3-chlorophenyl)ethylamino]-3-[4-methyl-6-[4-(3,4,4-trifluorobut-3-enyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chlorophenyl)ethylamino]-3-[4-methyl-6-[4-(3,4,4-trifluorobut-3-enyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[2-(3-chlorophenyl)ethylamino]-3-[4-methyl-6-[4-(3,4,4-trifluorobut-3-enyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 142174766) is 4-[2-(3-chlorophenyl)ethylamino]-3-[4-methyl-6-[4-(3,4,4-trifluorobut-3-enyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[2-(3-chlorophenyl)ethylamino]-3-[4-methyl-6-[4-(3,4,4-trifluorobut-3-enyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[2-(3-chlorophenyl)ethylamino]-3-[4-methyl-6-[4-(3,4,4-trifluorobut-3-enyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one is Cc1cc(N2CCN(CCC(F)=C(F)F)CC2)cc2[nH]c(-c3c(NCCc4cccc(Cl)c4)cc[nH]c3=O)nc12.
What is the InChIKey of 4-[2-(3-chlorophenyl)ethylamino]-3-[4-methyl-6-[4-(3,4,4-trifluorobut-3-enyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
The InChIKey is VWGOXGQPQQWEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N6O/c1-18-15-21(39-13-11-38(12-14-39)10-7-22(31)27(32)33)17-24-26(18)37-28(36-24)25-23(6-9-35-29(25)40)34-8-5-19-3-2-4-20(30)16-19/h2-4,6,9,15-17H,5,7-8,10-14H2,1H3,(H,36,37)(H2,34,35,40).
What are the key properties of 4-[2-(3-chlorophenyl)ethylamino]-3-[4-methyl-6-[4-(3,4,4-trifluorobut-3-enyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?
4-[2-(3-chlorophenyl)ethylamino]-3-[4-methyl-6-[4-(3,4,4-trifluorobut-3-enyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 571.05 g/mol, XLogP of 6.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenyl)ethylamino]-3-[4-methyl-6-[4-(3,4,4-trifluorobut-3-enyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 142174766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).