2-(5-amino-8,8-dimethyl-6,7-dihydro-3H-cyclopenta[c]azepin-1-yl)-5-(trifluoromethyl)phenol;1-methylpiperidine

C24H32F3N3O — CID 167492537

IUPAC2-(5-amino-8,8-dimethyl-6,7-dihydro-3H-cyclopenta[c]azepin-1-yl)-5-(trifluoromethyl)phenol;1-methylpiperidine
SMILESCC1(C)CCC2=C1C(c1ccc(C(F)(F)F)cc1O)=NCC=C2N.CN1CCCCC1
InChIInChI=1S/C18H19F3N2O.C6H13N/c1-17(2)7-5-11-13(22)6-8-23-16(15(11)17)12-4-3-10(9-14(12)24)18(19,20)21;1-7-5-3-2-4-6-7/h3-4,6,9,24H,5,7-8,22H2,1-2H3;2-6H2,1H3
InChIKeyNHKNFXYNIXFVAF-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.28
Rot. Bonds1

About 2-(5-amino-8,8-dimethyl-6,7-dihydro-3H-cyclopenta[c]azepin-1-yl)-5-(trifluoromethyl)phenol;1-methylpiperidine

2-(5-amino-8,8-dimethyl-6,7-dihydro-3H-cyclopenta[c]azepin-1-yl)-5-(trifluoromethyl)phenol;1-methylpiperidine (PubChem CID 167492537) has the molecular formula C24H32F3N3O and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-(5-amino-8,8-dimethyl-6,7-dihydro-3H-cyclopenta[c]azepin-1-yl)-5-(trifluoromethyl)phenol;1-methylpiperidine.

Molecular Properties

Compound Name2-(5-amino-8,8-dimethyl-6,7-dihydro-3H-cyclopenta[c]azepin-1-yl)-5-(trifluoromethyl)phenol;1-methylpiperidine
PubChem CID167492537
Molecular FormulaC24H32F3N3O
Molecular Weight435.53 g/mol
Exact Mass435.25
IUPAC Name2-(5-amino-8,8-dimethyl-6,7-dihydro-3H-cyclopenta[c]azepin-1-yl)-5-(trifluoromethyl)phenol;1-methylpiperidine
SMILESCC1(C)CCC2=C1C(c1ccc(C(F)(F)F)cc1O)=NCC=C2N.CN1CCCCC1
InChIInChI=1S/C18H19F3N2O.C6H13N/c1-17(2)7-5-11-13(22)6-8-23-16(15(11)17)12-4-3-10(9-14(12)24)18(19,20)21;1-7-5-3-2-4-6-7/h3-4,6,9,24H,5,7-8,22H2,1-2H3;2-6H2,1H3
InChIKeyNHKNFXYNIXFVAF-UHFFFAOYSA-N
XLogP5.28
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(8-amino-6H-thieno[3,4-c]azepin-4-yl)-5-(trifluoromethyl)phenol
CID 167493121
2-(4-amino-6H-furo[2,3-c]azepin-8-yl)-5-(trifluoromethyl)phenol
CID 167492850
2-(5-amino-3,6,7,8-tetrahydrocyclopenta[c]azepin-1-yl)-5-chlorophenol
CID 167493289
ethane;5-[2-methyl-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine
CID 167492727
1'-methyl-7-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 100760143
2-[4-methyl-6-[N-methyl-C-(1-methylpiperidin-3-yl)carbonimidoyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 170227299
2-(4-amino-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl)-5-(trifluoromethyl)phenol
CID 167138135
1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-3H-2-benzazepin-5-amine
CID 167493028
5-[2-[(Z)-1-methyliminobut-2-en-2-yl]-4-(trifluoromethyl)phenyl]-7H-pyrido[4,3-c]azepin-9-amine
CID 167492676
2-[4-[[(3S)-1-methylpiperidin-3-yl]methyl]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852374
acetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine
CID 177136430
1-methyl-5-(trifluoromethyl)-2,3-dihydroindene-1-carboxylic acid
CID 115045193

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-8,8-dimethyl-6,7-dihydro-3H-cyclopenta[c]azepin-1-yl)-5-(trifluoromethyl)phenol;1-methylpiperidine?
The IUPAC name of 2-(5-amino-8,8-dimethyl-6,7-dihydro-3H-cyclopenta[c]azepin-1-yl)-5-(trifluoromethyl)phenol;1-methylpiperidine (CID 167492537) is 2-(5-amino-8,8-dimethyl-6,7-dihydro-3H-cyclopenta[c]azepin-1-yl)-5-(trifluoromethyl)phenol;1-methylpiperidine.
What is the SMILES notation for 2-(5-amino-8,8-dimethyl-6,7-dihydro-3H-cyclopenta[c]azepin-1-yl)-5-(trifluoromethyl)phenol;1-methylpiperidine?
The canonical SMILES for 2-(5-amino-8,8-dimethyl-6,7-dihydro-3H-cyclopenta[c]azepin-1-yl)-5-(trifluoromethyl)phenol;1-methylpiperidine is CC1(C)CCC2=C1C(c1ccc(C(F)(F)F)cc1O)=NCC=C2N.CN1CCCCC1.
What is the InChIKey of 2-(5-amino-8,8-dimethyl-6,7-dihydro-3H-cyclopenta[c]azepin-1-yl)-5-(trifluoromethyl)phenol;1-methylpiperidine?
The InChIKey is NHKNFXYNIXFVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O.C6H13N/c1-17(2)7-5-11-13(22)6-8-23-16(15(11)17)12-4-3-10(9-14(12)24)18(19,20)21;1-7-5-3-2-4-6-7/h3-4,6,9,24H,5,7-8,22H2,1-2H3;2-6H2,1H3.
What are the key properties of 2-(5-amino-8,8-dimethyl-6,7-dihydro-3H-cyclopenta[c]azepin-1-yl)-5-(trifluoromethyl)phenol;1-methylpiperidine?
2-(5-amino-8,8-dimethyl-6,7-dihydro-3H-cyclopenta[c]azepin-1-yl)-5-(trifluoromethyl)phenol;1-methylpiperidine has a molecular weight of 435.53 g/mol, XLogP of 5.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-8,8-dimethyl-6,7-dihydro-3H-cyclopenta[c]azepin-1-yl)-5-(trifluoromethyl)phenol;1-methylpiperidine is sourced from PubChem (CID 167492537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).