2-[9-methyl-5-(piperidin-3-ylamino)-3,4-dihydro-2H-2-benzazepin-1-yl]-5-(trifluoromethyl)phenol

C23H26F3N3O — CID 167492696

IUPAC2-[9-methyl-5-(piperidin-3-ylamino)-3,4-dihydro-2H-2-benzazepin-1-yl]-5-(trifluoromethyl)phenol
SMILESCc1cccc2c1=C(c1ccc(C(F)(F)F)cc1O)NCCC=2NC1CCCNC1
InChIInChI=1S/C23H26F3N3O/c1-14-4-2-6-17-19(29-16-5-3-10-27-13-16)9-11-28-22(21(14)17)18-8-7-15(12-20(18)30)23(24,25)26/h2,4,6-8,12,16,27-30H,3,5,9-11,13H2,1H3
InChIKeyWLLPRLGJKNCREI-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.32
Rot. Bonds3

About 2-[9-methyl-5-(piperidin-3-ylamino)-3,4-dihydro-2H-2-benzazepin-1-yl]-5-(trifluoromethyl)phenol

2-[9-methyl-5-(piperidin-3-ylamino)-3,4-dihydro-2H-2-benzazepin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 167492696) has the molecular formula C23H26F3N3O and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-[9-methyl-5-(piperidin-3-ylamino)-3,4-dihydro-2H-2-benzazepin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[9-methyl-5-(piperidin-3-ylamino)-3,4-dihydro-2H-2-benzazepin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID167492696
Molecular FormulaC23H26F3N3O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name2-[9-methyl-5-(piperidin-3-ylamino)-3,4-dihydro-2H-2-benzazepin-1-yl]-5-(trifluoromethyl)phenol
SMILESCc1cccc2c1=C(c1ccc(C(F)(F)F)cc1O)NCCC=2NC1CCCNC1
InChIInChI=1S/C23H26F3N3O/c1-14-4-2-6-17-19(29-16-5-3-10-27-13-16)9-11-28-22(21(14)17)18-8-7-15(12-20(18)30)23(24,25)26/h2,4,6-8,12,16,27-30H,3,5,9-11,13H2,1H3
InChIKeyWLLPRLGJKNCREI-UHFFFAOYSA-N
XLogP2.32
TPSA56.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(Cyclohexylamino)methyl]-5-methyl-phenol
CID 82676100
2-(((1-Benzylpiperidin-4-yl)amino)methyl)phenol
CID 4792504
3-[[[2-(4-Methylpiperazin-1-yl)-1-phenylethyl]amino]methyl]phenol
CID 56824364
5-(3-Phenylpropyl)-2-(piperazin-1-ylmethyl)phenol
CID 122185207
2-(Piperazin-1-ylmethyl)phenol
CID 14747410
2-(Ethylaminomethyl)-5-methyl-phenol
CID 82668181
5-(8-Hydroxyoctyl)-2-(piperazin-1-ylmethyl)phenol
CID 168288346
2-[(2,2,6,6-Tetramethyl-piperidin-4-ylamino)-methyl]-phenol
CID 566707
2-[(2S,3S,4aR,8aR)-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-2-yl]-5-(trifluoromethyl)phenol
CID 176729925
2-(2,8-Diazaspiro[4.5]dec-2-ylmethyl)-5-methylphenol
CID 56702307
3-[(1R)-1-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]ethyl]phenol
CID 99616000
2-[2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol
CID 101163485

Frequently Asked Questions

What is the IUPAC name of 2-[9-methyl-5-(piperidin-3-ylamino)-3,4-dihydro-2H-2-benzazepin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[9-methyl-5-(piperidin-3-ylamino)-3,4-dihydro-2H-2-benzazepin-1-yl]-5-(trifluoromethyl)phenol (CID 167492696) is 2-[9-methyl-5-(piperidin-3-ylamino)-3,4-dihydro-2H-2-benzazepin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[9-methyl-5-(piperidin-3-ylamino)-3,4-dihydro-2H-2-benzazepin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[9-methyl-5-(piperidin-3-ylamino)-3,4-dihydro-2H-2-benzazepin-1-yl]-5-(trifluoromethyl)phenol is Cc1cccc2c1=C(c1ccc(C(F)(F)F)cc1O)NCCC=2NC1CCCNC1.
What is the InChIKey of 2-[9-methyl-5-(piperidin-3-ylamino)-3,4-dihydro-2H-2-benzazepin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is WLLPRLGJKNCREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O/c1-14-4-2-6-17-19(29-16-5-3-10-27-13-16)9-11-28-22(21(14)17)18-8-7-15(12-20(18)30)23(24,25)26/h2,4,6-8,12,16,27-30H,3,5,9-11,13H2,1H3.
What are the key properties of 2-[9-methyl-5-(piperidin-3-ylamino)-3,4-dihydro-2H-2-benzazepin-1-yl]-5-(trifluoromethyl)phenol?
2-[9-methyl-5-(piperidin-3-ylamino)-3,4-dihydro-2H-2-benzazepin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 417.48 g/mol, XLogP of 2.32, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-methyl-5-(piperidin-3-ylamino)-3,4-dihydro-2H-2-benzazepin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 167492696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).