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

C25H29ClF3N3O5 — CID 66706492

IUPACbutanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(1,1,1-trifluoropropan-2-yl)benzamide
SMILESCC(NC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)C(F)(F)F.O=C(O)CCC(=O)O
InChIInChI=1S/C21H23ClF3N3O.C4H6O4/c1-13(21(23,24)25)28-20(29)16-4-2-14(3-5-16)12-27-19-17-9-11-26-10-8-15(17)6-7-18(19)22;5-3(6)1-2-4(7)8/h2-7,13,26-27H,8-12H2,1H3,(H,28,29);1-2H2,(H,5,6)(H,7,8)
InChIKeyUBBWWTHGWULKBF-UHFFFAOYSA-N
MW543.97 g/mol
LogP4.26
Rot. Bonds8

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

butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(1,1,1-trifluoropropan-2-yl)benzamide (PubChem CID 66706492) 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-(1,1,1-trifluoropropan-2-yl)benzamide.

Molecular Properties

Compound Namebutanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(1,1,1-trifluoropropan-2-yl)benzamide
PubChem CID66706492
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-(1,1,1-trifluoropropan-2-yl)benzamide
SMILESCC(NC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)C(F)(F)F.O=C(O)CCC(=O)O
InChIInChI=1S/C21H23ClF3N3O.C4H6O4/c1-13(21(23,24)25)28-20(29)16-4-2-14(3-5-16)12-27-19-17-9-11-26-10-8-15(17)6-7-18(19)22;5-3(6)1-2-4(7)8/h2-7,13,26-27H,8-12H2,1H3,(H,28,29);1-2H2,(H,5,6)(H,7,8)
InChIKeyUBBWWTHGWULKBF-UHFFFAOYSA-N
XLogP4.26
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
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-(1,1,1-trifluoropropan-2-yl)benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 16742581
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-(1,1,1-trifluoropropan-2-yl)benzamide?
The IUPAC name of butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(1,1,1-trifluoropropan-2-yl)benzamide (CID 66706492) is butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(1,1,1-trifluoropropan-2-yl)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-(1,1,1-trifluoropropan-2-yl)benzamide?
The canonical SMILES for butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(1,1,1-trifluoropropan-2-yl)benzamide is CC(NC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)C(F)(F)F.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-(1,1,1-trifluoropropan-2-yl)benzamide?
The InChIKey is UBBWWTHGWULKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O.C4H6O4/c1-13(21(23,24)25)28-20(29)16-4-2-14(3-5-16)12-27-19-17-9-11-26-10-8-15(17)6-7-18(19)22;5-3(6)1-2-4(7)8/h2-7,13,26-27H,8-12H2,1H3,(H,28,29);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-(1,1,1-trifluoropropan-2-yl)benzamide?
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(1,1,1-trifluoropropan-2-yl)benzamide has a molecular weight of 543.97 g/mol, XLogP of 4.26, 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-(1,1,1-trifluoropropan-2-yl)benzamide is sourced from PubChem (CID 66706492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).