N-[2-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl]ethyl]-2,2-dimethylpropanamide

C26H31ClF3N3O2 — CID 86624177

IUPACN-[2-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl]ethyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCc1ccc(CNc2c(Cl)ccc3c2CCN(C(=O)C(F)(F)F)CC3)cc1
InChIInChI=1S/C26H31ClF3N3O2/c1-25(2,3)23(34)31-13-10-17-4-6-18(7-5-17)16-32-22-20-12-15-33(24(35)26(28,29)30)14-11-19(20)8-9-21(22)27/h4-9,32H,10-16H2,1-3H3,(H,31,34)
InChIKeyVGDNNRCMEFIXSA-UHFFFAOYSA-N
MW510.00 g/mol
LogP5.15
Rot. Bonds6

About N-[2-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl]ethyl]-2,2-dimethylpropanamide

N-[2-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl]ethyl]-2,2-dimethylpropanamide (PubChem CID 86624177) has the molecular formula C26H31ClF3N3O2 and a molecular weight of 510.00 g/mol. Its IUPAC name is N-[2-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl]ethyl]-2,2-dimethylpropanamide
PubChem CID86624177
Molecular FormulaC26H31ClF3N3O2
Molecular Weight510.00 g/mol
Exact Mass509.21
IUPAC NameN-[2-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl]ethyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCc1ccc(CNc2c(Cl)ccc3c2CCN(C(=O)C(F)(F)F)CC3)cc1
InChIInChI=1S/C26H31ClF3N3O2/c1-25(2,3)23(34)31-13-10-17-4-6-18(7-5-17)16-32-22-20-12-15-33(24(35)26(28,29)30)14-11-19(20)8-9-21(22)27/h4-9,32H,10-16H2,1-3H3,(H,31,34)
InChIKeyVGDNNRCMEFIXSA-UHFFFAOYSA-N
XLogP5.15
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.00
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[2-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl]ethyl]-2,2-dimethylpropanamide with MolForge

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Related Compounds

1-[6-[(4-tert-butylphenyl)methylamino]-7-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 86629604
1-[7-chloro-6-[[4-(C,N-dimethylcarbonimidoyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 143422658
1-[7-chloro-6-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 86624169
S-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl] N,N-dimethylcarbamothioate
CID 58495608
1-[7-chloro-6-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 86624171
1-[7-chloro-6-[[4-[hydroxy(phenyl)methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 143097741
1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 58757109
1-[7-chloro-9-fluoro-6-[(3-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 86629644
1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 161249752
1-[7-chloro-6-[2-(3-fluorophenyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 59787415
tert-butyl 7-chloro-6-[(3-fluoro-4-pentanoylphenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58073999
N-[2-(4-chlorophenyl)ethyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110344066

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl]ethyl]-2,2-dimethylpropanamide (CID 86624177) is N-[2-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl]ethyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCCc1ccc(CNc2c(Cl)ccc3c2CCN(C(=O)C(F)(F)F)CC3)cc1.
What is the InChIKey of N-[2-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl]ethyl]-2,2-dimethylpropanamide?
The InChIKey is VGDNNRCMEFIXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF3N3O2/c1-25(2,3)23(34)31-13-10-17-4-6-18(7-5-17)16-32-22-20-12-15-33(24(35)26(28,29)30)14-11-19(20)8-9-21(22)27/h4-9,32H,10-16H2,1-3H3,(H,31,34).
What are the key properties of N-[2-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl]ethyl]-2,2-dimethylpropanamide?
N-[2-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl]ethyl]-2,2-dimethylpropanamide has a molecular weight of 510.00 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 86624177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).