butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(3,3,3-trifluoropropyl)benzamide

C25H29ClF3N3O5 — CID 66706627

IUPACbutanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(3,3,3-trifluoropropyl)benzamide
SMILESO=C(NCCC(F)(F)F)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C21H23ClF3N3O.C4H6O4/c22-18-6-5-15-7-10-26-11-8-17(15)19(18)28-13-14-1-3-16(4-2-14)20(29)27-12-9-21(23,24)25;5-3(6)1-2-4(7)8/h1-6,26,28H,7-13H2,(H,27,29);1-2H2,(H,5,6)(H,7,8)
InChIKeyLNLWIZXAUMHFHV-UHFFFAOYSA-N
MW543.97 g/mol
LogP4.26
Rot. Bonds9

About butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(3,3,3-trifluoropropyl)benzamide

butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(3,3,3-trifluoropropyl)benzamide (PubChem CID 66706627) has the molecular formula C25H29ClF3N3O5 and a molecular weight of 543.97 g/mol. Its IUPAC name is butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(3,3,3-trifluoropropyl)benzamide.

Molecular Properties

Compound Namebutanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(3,3,3-trifluoropropyl)benzamide
PubChem CID66706627
Molecular FormulaC25H29ClF3N3O5
Molecular Weight543.97 g/mol
Exact Mass543.17
IUPAC Namebutanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(3,3,3-trifluoropropyl)benzamide
SMILESO=C(NCCC(F)(F)F)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C21H23ClF3N3O.C4H6O4/c22-18-6-5-15-7-10-26-11-8-17(15)19(18)28-13-14-1-3-16(4-2-14)20(29)27-12-9-21(23,24)25;5-3(6)1-2-4(7)8/h1-6,26,28H,7-13H2,(H,27,29);1-2H2,(H,5,6)(H,7,8)
InChIKeyLNLWIZXAUMHFHV-UHFFFAOYSA-N
XLogP4.26
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.97
LogP ≤ 54.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(3,3,3-trifluoropropyl)benzamide with MolForge

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Related Compounds

3-[[4-[3-[2-Chloro-5-(trifluoromethyl)anilino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742073
3-[[4-[2-(4-Tert-butylcyclohexyl)-3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742075
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclooctyl-2-fluorobenzamide
CID 57655906
3-tert-butoxycarbonyl-7-chloro-6-(3-fluoro-4-propylcarbamoyl-benzylamino)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 57655943
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide
CID 57655989
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 57656012
3-tert-Butoxycarbonyl-6-(4-carboxy-3-fluoro-benzylamino)-7-chloro-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 57656039
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cycloheptyl-3-fluorobenzamide
CID 57656125
7-chloro-6-(4-methoxycarbonyl-benzylamino)-3-(2,2,2-trifluoroacetyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 57656176
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-ethyl-2-fluorobenzamide
CID 57656194
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-heptan-4-ylbenzamide
CID 57656210
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(cyclohexylmethyl)-2-fluorobenzamide
CID 57656220

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(3,3,3-trifluoropropyl)benzamide?
The IUPAC name of butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(3,3,3-trifluoropropyl)benzamide (CID 66706627) is butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(3,3,3-trifluoropropyl)benzamide.
What is the SMILES notation for butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(3,3,3-trifluoropropyl)benzamide?
The canonical SMILES for butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(3,3,3-trifluoropropyl)benzamide is O=C(NCCC(F)(F)F)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(3,3,3-trifluoropropyl)benzamide?
The InChIKey is LNLWIZXAUMHFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O.C4H6O4/c22-18-6-5-15-7-10-26-11-8-17(15)19(18)28-13-14-1-3-16(4-2-14)20(29)27-12-9-21(23,24)25;5-3(6)1-2-4(7)8/h1-6,26,28H,7-13H2,(H,27,29);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(3,3,3-trifluoropropyl)benzamide?
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(3,3,3-trifluoropropyl)benzamide has a molecular weight of 543.97 g/mol, XLogP of 4.26, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(3,3,3-trifluoropropyl)benzamide is sourced from PubChem (CID 66706627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).