4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide

C26H23ClF4N2OS — CID 70375900

IUPAC4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)cc1F
InChIInChI=1S/C26H23ClF4N2OS/c27-22-8-6-17-9-11-32-12-10-19(17)24(22)35-15-16-5-7-20(23(28)13-16)25(34)33-14-18-3-1-2-4-21(18)26(29,30)31/h1-8,13,32H,9-12,14-15H2,(H,33,34)
InChIKeyACTMUOWVODIXTC-UHFFFAOYSA-N
MW523.00 g/mol
LogP6.41
Rot. Bonds6

About 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide

4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 70375900) has the molecular formula C26H23ClF4N2OS and a molecular weight of 523.00 g/mol. Its IUPAC name is 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID70375900
Molecular FormulaC26H23ClF4N2OS
Molecular Weight523.00 g/mol
Exact Mass522.12
IUPAC Name4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)cc1F
InChIInChI=1S/C26H23ClF4N2OS/c27-22-8-6-17-9-11-32-12-10-19(17)24(22)35-15-16-5-7-20(23(28)13-16)25(34)33-14-18-3-1-2-4-21(18)26(29,30)31/h1-8,13,32H,9-12,14-15H2,(H,33,34)
InChIKeyACTMUOWVODIXTC-UHFFFAOYSA-N
XLogP6.41
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.00
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide
CID 66707232
4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide;hydrochloride
CID 66707042
4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride
CID 66707080
7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 70375842
4-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]benzamide
CID 140534883
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(3-methylbutyl)benzamide
CID 66707508
7-chloro-6-[[4-[4-(trifluoromethyl)phenyl]sulfonylphenyl]methylsulfanyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 66706832
N-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]-2-fluorobenzamide
CID 66706761
3-[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]benzoyl]benzonitrile
CID 11248382
butanedioic acid;1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-3-phenylpropan-2-one
CID 158307396
butanedioic acid;N-butan-2-yl-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluorobenzamide
CID 66707429
7-chloro-N-[(2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride
CID 66707066

Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide (CID 70375900) is 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide is O=C(NCc1ccccc1C(F)(F)F)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)cc1F.
What is the InChIKey of 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is ACTMUOWVODIXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF4N2OS/c27-22-8-6-17-9-11-32-12-10-19(17)24(22)35-15-16-5-7-20(23(28)13-16)25(34)33-14-18-3-1-2-4-21(18)26(29,30)31/h1-8,13,32H,9-12,14-15H2,(H,33,34).
What are the key properties of 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 523.00 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 70375900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).