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

C26H31ClF3N3O5 — CID 66706721

IUPACbutanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(4,4,4-trifluorobutan-2-yl)benzamide
SMILESCC(CC(F)(F)F)NC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C22H25ClF3N3O.C4H6O4/c1-14(12-22(24,25)26)29-21(30)17-4-2-15(3-5-17)13-28-20-18-9-11-27-10-8-16(18)6-7-19(20)23;5-3(6)1-2-4(7)8/h2-7,14,27-28H,8-13H2,1H3,(H,29,30);1-2H2,(H,5,6)(H,7,8)
InChIKeyKKWOWNFTVOAVRG-UHFFFAOYSA-N
MW558.00 g/mol
LogP4.65
Rot. Bonds9

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

butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(4,4,4-trifluorobutan-2-yl)benzamide (PubChem CID 66706721) has the molecular formula C26H31ClF3N3O5 and a molecular weight of 558.00 g/mol. Its IUPAC name is butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(4,4,4-trifluorobutan-2-yl)benzamide.

Molecular Properties

Compound Namebutanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(4,4,4-trifluorobutan-2-yl)benzamide
PubChem CID66706721
Molecular FormulaC26H31ClF3N3O5
Molecular Weight558.00 g/mol
Exact Mass557.19
IUPAC Namebutanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(4,4,4-trifluorobutan-2-yl)benzamide
SMILESCC(CC(F)(F)F)NC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C22H25ClF3N3O.C4H6O4/c1-14(12-22(24,25)26)29-21(30)17-4-2-15(3-5-17)13-28-20-18-9-11-27-10-8-16(18)6-7-19(20)23;5-3(6)1-2-4(7)8/h2-7,14,27-28H,8-13H2,1H3,(H,29,30);1-2H2,(H,5,6)(H,7,8)
InChIKeyKKWOWNFTVOAVRG-UHFFFAOYSA-N
XLogP4.65
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.00
LogP ≤ 54.65
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-(4,4,4-trifluorobutan-2-yl)benzamide with MolForge

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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-(4,4,4-trifluorobutan-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-(4,4,4-trifluorobutan-2-yl)benzamide (CID 66706721) is butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(4,4,4-trifluorobutan-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-(4,4,4-trifluorobutan-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-(4,4,4-trifluorobutan-2-yl)benzamide is CC(CC(F)(F)F)NC(=O)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-(4,4,4-trifluorobutan-2-yl)benzamide?
The InChIKey is KKWOWNFTVOAVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3O.C4H6O4/c1-14(12-22(24,25)26)29-21(30)17-4-2-15(3-5-17)13-28-20-18-9-11-27-10-8-16(18)6-7-19(20)23;5-3(6)1-2-4(7)8/h2-7,14,27-28H,8-13H2,1H3,(H,29,30);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-(4,4,4-trifluorobutan-2-yl)benzamide?
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(4,4,4-trifluorobutan-2-yl)benzamide has a molecular weight of 558.00 g/mol, XLogP of 4.65, 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-(4,4,4-trifluorobutan-2-yl)benzamide is sourced from PubChem (CID 66706721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).