N-[7,8-dimethyl-1-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-3-yl]-2-fluoro-4-piperazin-1-ylbenzamide

C24H26F4N4O — CID 123877533

IUPACN-[7,8-dimethyl-1-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-3-yl]-2-fluoro-4-piperazin-1-ylbenzamide
SMILESCC1=CN2C=C(NC(=O)c3ccc(N4CCNCC4)cc3F)C=C(C(F)(F)F)C2=CCC1C
InChIInChI=1S/C24H26F4N4O/c1-15-3-6-22-20(24(26,27)28)11-17(14-32(22)13-16(15)2)30-23(33)19-5-4-18(12-21(19)25)31-9-7-29-8-10-31/h4-6,11-15,29H,3,7-10H2,1-2H3,(H,30,33)
InChIKeyLOIWDNPCQYILKF-UHFFFAOYSA-N
MW462.49 g/mol
LogP4.44
Rot. Bonds3

About N-[7,8-dimethyl-1-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-3-yl]-2-fluoro-4-piperazin-1-ylbenzamide

N-[7,8-dimethyl-1-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-3-yl]-2-fluoro-4-piperazin-1-ylbenzamide (PubChem CID 123877533) has the molecular formula C24H26F4N4O and a molecular weight of 462.49 g/mol. Its IUPAC name is N-[7,8-dimethyl-1-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-3-yl]-2-fluoro-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[7,8-dimethyl-1-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-3-yl]-2-fluoro-4-piperazin-1-ylbenzamide
PubChem CID123877533
Molecular FormulaC24H26F4N4O
Molecular Weight462.49 g/mol
Exact Mass462.20
IUPAC NameN-[7,8-dimethyl-1-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-3-yl]-2-fluoro-4-piperazin-1-ylbenzamide
SMILESCC1=CN2C=C(NC(=O)c3ccc(N4CCNCC4)cc3F)C=C(C(F)(F)F)C2=CCC1C
InChIInChI=1S/C24H26F4N4O/c1-15-3-6-22-20(24(26,27)28)11-17(14-32(22)13-16(15)2)30-23(33)19-5-4-18(12-21(19)25)31-9-7-29-8-10-31/h4-6,11-15,29H,3,7-10H2,1-2H3,(H,30,33)
InChIKeyLOIWDNPCQYILKF-UHFFFAOYSA-N
XLogP4.44
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[7,8-dimethyl-1-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-3-yl]-2-fluoro-4-piperazin-1-ylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

2-fluoro-N-methyl-4-piperazin-1-ylbenzamide
CID 133083293
2-fluoro-N-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-(3-methylpiperazin-1-yl)benzamide
CID 90469444
N-cyclopropyl-2-fluoro-4-(4-piperidin-4-ylpiperidin-1-yl)benzamide
CID 71081149
2-chloro-4-fluoro-N-(4-piperazin-1-ylphenyl)benzamide;2,2,2-trifluoroacetic acid
CID 172895118
4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)benzamide
CID 43138481
1-(3,4-difluorophenyl)piperazine
CID 2783122
N-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-2-fluoro-4-[(3R)-3-methylpiperazin-1-yl]benzamide
CID 155483868
1-(3-fluoro-4-methylsulfonylphenyl)piperazine
CID 69037581
2-hydroxy-N-phenyl-4-piperazin-1-ylbenzamide
CID 126622011
2-methoxy-4-piperazin-1-ylbenzoic acid
CID 84699390
N-(5-piperazin-1-yl-2-pyridinyl)-2-(trifluoromethyl)benzamide;hydrochloride
CID 119494232
1-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperazine
CID 176727239

Frequently Asked Questions

What is the IUPAC name of N-[7,8-dimethyl-1-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-3-yl]-2-fluoro-4-piperazin-1-ylbenzamide?
The IUPAC name of N-[7,8-dimethyl-1-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-3-yl]-2-fluoro-4-piperazin-1-ylbenzamide (CID 123877533) is N-[7,8-dimethyl-1-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-3-yl]-2-fluoro-4-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[7,8-dimethyl-1-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-3-yl]-2-fluoro-4-piperazin-1-ylbenzamide?
The canonical SMILES for N-[7,8-dimethyl-1-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-3-yl]-2-fluoro-4-piperazin-1-ylbenzamide is CC1=CN2C=C(NC(=O)c3ccc(N4CCNCC4)cc3F)C=C(C(F)(F)F)C2=CCC1C.
What is the InChIKey of N-[7,8-dimethyl-1-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-3-yl]-2-fluoro-4-piperazin-1-ylbenzamide?
The InChIKey is LOIWDNPCQYILKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N4O/c1-15-3-6-22-20(24(26,27)28)11-17(14-32(22)13-16(15)2)30-23(33)19-5-4-18(12-21(19)25)31-9-7-29-8-10-31/h4-6,11-15,29H,3,7-10H2,1-2H3,(H,30,33).
What are the key properties of N-[7,8-dimethyl-1-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-3-yl]-2-fluoro-4-piperazin-1-ylbenzamide?
N-[7,8-dimethyl-1-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-3-yl]-2-fluoro-4-piperazin-1-ylbenzamide has a molecular weight of 462.49 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7,8-dimethyl-1-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepin-3-yl]-2-fluoro-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 123877533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).