(Z)-2-amino-1-[2-[ethyl(methyl)amino]-4H-azepin-5-yl]-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane

C26H38F3N3O — CID 143024450

IUPAC(Z)-2-amino-1-[2-[ethyl(methyl)amino]-4H-azepin-5-yl]-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane
SMILESCC.CCN(C)C1=CCC(/C=C(\N)CC(O)(CC(C)(C)c2ccccc2)C(F)(F)F)=CC=N1
InChIInChI=1S/C24H32F3N3O.C2H6/c1-5-30(4)21-12-11-18(13-14-29-21)15-20(28)16-23(31,24(25,26)27)17-22(2,3)19-9-7-6-8-10-19;1-2/h6-10,12-15,31H,5,11,16-17,28H2,1-4H3;1-2H3/b20-15-;
InChIKeyPTYCKXQHCRBJJU-CRDKNBMZSA-N
MW465.60 g/mol
LogP6.10
Rot. Bonds8

About (Z)-2-amino-1-[2-[ethyl(methyl)amino]-4H-azepin-5-yl]-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane

(Z)-2-amino-1-[2-[ethyl(methyl)amino]-4H-azepin-5-yl]-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane (PubChem CID 143024450) has the molecular formula C26H38F3N3O and a molecular weight of 465.60 g/mol. Its IUPAC name is (Z)-2-amino-1-[2-[ethyl(methyl)amino]-4H-azepin-5-yl]-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane.

Molecular Properties

Compound Name(Z)-2-amino-1-[2-[ethyl(methyl)amino]-4H-azepin-5-yl]-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane
PubChem CID143024450
Molecular FormulaC26H38F3N3O
Molecular Weight465.60 g/mol
Exact Mass465.30
IUPAC Name(Z)-2-amino-1-[2-[ethyl(methyl)amino]-4H-azepin-5-yl]-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane
SMILESCC.CCN(C)C1=CCC(/C=C(\N)CC(O)(CC(C)(C)c2ccccc2)C(F)(F)F)=CC=N1
InChIInChI=1S/C24H32F3N3O.C2H6/c1-5-30(4)21-12-11-18(13-14-29-21)15-20(28)16-23(31,24(25,26)27)17-22(2,3)19-9-7-6-8-10-19;1-2/h6-10,12-15,31H,5,11,16-17,28H2,1-4H3;1-2H3/b20-15-;
InChIKeyPTYCKXQHCRBJJU-CRDKNBMZSA-N
XLogP6.10
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (Z)-2-amino-1-[2-[ethyl(methyl)amino]-4H-azepin-5-yl]-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-amino-6-(2-methoxyphenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)hept-1-en-4-ol
CID 142814251
(Z)-2-amino-6-(4-fluoro-3-methylphenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)hept-1-en-4-ol
CID 143024680
(Z)-2-amino-6-(3-ethyl-2-methoxyphenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)hept-1-en-4-ol
CID 142814273
(Z)-2-amino-6-(5-fluoro-2-methoxyphenyl)-6-methyl-1-pyridin-4-yl-4-(trifluoromethyl)hept-1-en-4-ol
CID 142814297
(Z)-2-amino-6-(2,5-dimethylphenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)oct-1-en-4-ol
CID 143024467
2-(1,2-dihydroquinolin-4-ylmethyl)-1,1,1-trifluoro-4-methyl-4-phenylpentan-2-ol
CID 162549726
4,4,4-trifluoro-2-phenylbutan-2-ol
CID 102471164
1-(3-amino-4-pyridinyl)-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-yn-4-ol
CID 46939400
1-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-phenylpropane-1,2-diamine
CID 102994341
2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-(morpholin-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-phenylphenol
CID 143024604
2-(N-methylanilino)-1,1-diphenylethanol
CID 138972494
(2S,4R)-2,4-diphenylpentane-2,4-diol
CID 139037078

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-1-[2-[ethyl(methyl)amino]-4H-azepin-5-yl]-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane?
The IUPAC name of (Z)-2-amino-1-[2-[ethyl(methyl)amino]-4H-azepin-5-yl]-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane (CID 143024450) is (Z)-2-amino-1-[2-[ethyl(methyl)amino]-4H-azepin-5-yl]-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane.
What is the SMILES notation for (Z)-2-amino-1-[2-[ethyl(methyl)amino]-4H-azepin-5-yl]-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane?
The canonical SMILES for (Z)-2-amino-1-[2-[ethyl(methyl)amino]-4H-azepin-5-yl]-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane is CC.CCN(C)C1=CCC(/C=C(\N)CC(O)(CC(C)(C)c2ccccc2)C(F)(F)F)=CC=N1.
What is the InChIKey of (Z)-2-amino-1-[2-[ethyl(methyl)amino]-4H-azepin-5-yl]-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane?
The InChIKey is PTYCKXQHCRBJJU-CRDKNBMZSA-N. The full InChI is InChI=1S/C24H32F3N3O.C2H6/c1-5-30(4)21-12-11-18(13-14-29-21)15-20(28)16-23(31,24(25,26)27)17-22(2,3)19-9-7-6-8-10-19;1-2/h6-10,12-15,31H,5,11,16-17,28H2,1-4H3;1-2H3/b20-15-;.
What are the key properties of (Z)-2-amino-1-[2-[ethyl(methyl)amino]-4H-azepin-5-yl]-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane?
(Z)-2-amino-1-[2-[ethyl(methyl)amino]-4H-azepin-5-yl]-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane has a molecular weight of 465.60 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-1-[2-[ethyl(methyl)amino]-4H-azepin-5-yl]-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane is sourced from PubChem (CID 143024450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).