N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4,5-trifluorophenyl)benzamide

C23H20ClF3N4O2 — CID 166628744

IUPACN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4,5-trifluorophenyl)benzamide
SMILESCC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3cc(F)c(F)c(F)c3)c2Cl)nc1
InChIInChI=1S/C23H20ClF3N4O2/c1-13(32)29-8-7-28-11-14-5-6-20(30-12-14)31-23(33)17-4-2-3-16(21(17)24)15-9-18(25)22(27)19(26)10-15/h2-6,9-10,12,28H,7-8,11H2,1H3,(H,29,32)(H,30,31,33)
InChIKeyTVFBBQOXBJOAKM-UHFFFAOYSA-N
MW476.89 g/mol
LogP4.30
Rot. Bonds8

About N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4,5-trifluorophenyl)benzamide

N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4,5-trifluorophenyl)benzamide (PubChem CID 166628744) has the molecular formula C23H20ClF3N4O2 and a molecular weight of 476.89 g/mol. Its IUPAC name is N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound NameN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4,5-trifluorophenyl)benzamide
PubChem CID166628744
Molecular FormulaC23H20ClF3N4O2
Molecular Weight476.89 g/mol
Exact Mass476.12
IUPAC NameN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4,5-trifluorophenyl)benzamide
SMILESCC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3cc(F)c(F)c(F)c3)c2Cl)nc1
InChIInChI=1S/C23H20ClF3N4O2/c1-13(32)29-8-7-28-11-14-5-6-20(30-12-14)31-23(33)17-4-2-3-16(21(17)24)15-9-18(25)22(27)19(26)10-15/h2-6,9-10,12,28H,7-8,11H2,1H3,(H,29,32)(H,30,31,33)
InChIKeyTVFBBQOXBJOAKM-UHFFFAOYSA-N
XLogP4.30
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4,5-trifluorophenyl)benzamide 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 N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4,5-trifluorophenyl)benzamide (CID 166628744) is N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4,5-trifluorophenyl)benzamide is CC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3cc(F)c(F)c(F)c3)c2Cl)nc1.
What is the InChIKey of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is TVFBBQOXBJOAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O2/c1-13(32)29-8-7-28-11-14-5-6-20(30-12-14)31-23(33)17-4-2-3-16(21(17)24)15-9-18(25)22(27)19(26)10-15/h2-6,9-10,12,28H,7-8,11H2,1H3,(H,29,32)(H,30,31,33).
What are the key properties of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4,5-trifluorophenyl)benzamide?
N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 476.89 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 166628744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).