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

C24H27ClF3N3O5 — CID 66707132

IUPACbutanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C20H21ClF3N3O.C4H6O4/c21-17-6-5-14-7-9-25-10-8-16(14)18(17)26-11-13-1-3-15(4-2-13)19(28)27-12-20(22,23)24;5-3(6)1-2-4(7)8/h1-6,25-26H,7-12H2,(H,27,28);1-2H2,(H,5,6)(H,7,8)
InChIKeyWHQHPLKPRHNANZ-UHFFFAOYSA-N
MW529.94 g/mol
LogP3.87
Rot. Bonds8

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

butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 66707132) has the molecular formula C24H27ClF3N3O5 and a molecular weight of 529.94 g/mol. Its IUPAC name is butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Namebutanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID66707132
Molecular FormulaC24H27ClF3N3O5
Molecular Weight529.94 g/mol
Exact Mass529.16
IUPAC Namebutanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C20H21ClF3N3O.C4H6O4/c21-17-6-5-14-7-9-25-10-8-16(14)18(17)26-11-13-1-3-15(4-2-13)19(28)27-12-20(22,23)24;5-3(6)1-2-4(7)8/h1-6,25-26H,7-12H2,(H,27,28);1-2H2,(H,5,6)(H,7,8)
InChIKeyWHQHPLKPRHNANZ-UHFFFAOYSA-N
XLogP3.87
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.94
LogP ≤ 53.87
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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 66707132) is butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(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-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is WHQHPLKPRHNANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O.C4H6O4/c21-17-6-5-14-7-9-25-10-8-16(14)18(17)26-11-13-1-3-15(4-2-13)19(28)27-12-20(22,23)24;5-3(6)1-2-4(7)8/h1-6,25-26H,7-12H2,(H,27,28);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-(2,2,2-trifluoroethyl)benzamide?
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 529.94 g/mol, XLogP of 3.87, 8 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-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 66707132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).