(Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol

C22H26F4N2O — CID 143024750

IUPAC(Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(C/C(N)=C/C1=CCC=CC=N1)C(F)(F)F
InChIInChI=1S/C22H26F4N2O/c1-15-8-9-16(23)11-19(15)20(2,3)14-21(29,22(24,25)26)13-17(27)12-18-7-5-4-6-10-28-18/h4,6-12,29H,5,13-14,27H2,1-3H3/b17-12-
InChIKeyJCYUCWOITDZADJ-ATVHPVEESA-N
MW410.46 g/mol
LogP5.24
Rot. Bonds6

About (Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol

(Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol (PubChem CID 143024750) has the molecular formula C22H26F4N2O and a molecular weight of 410.46 g/mol. Its IUPAC name is (Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol.

Molecular Properties

Compound Name(Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol
PubChem CID143024750
Molecular FormulaC22H26F4N2O
Molecular Weight410.46 g/mol
Exact Mass410.20
IUPAC Name(Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(C/C(N)=C/C1=CCC=CC=N1)C(F)(F)F
InChIInChI=1S/C22H26F4N2O/c1-15-8-9-16(23)11-19(15)20(2,3)14-21(29,22(24,25)26)13-17(27)12-18-7-5-4-6-10-28-18/h4,6-12,29H,5,13-14,27H2,1-3H3/b17-12-
InChIKeyJCYUCWOITDZADJ-ATVHPVEESA-N
XLogP5.24
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid
CID 58509551
(Z)-2-amino-6-(5-fluoro-2-methylphenyl)-6-methyl-1-(2-morpholin-4-yl-4-pyridinyl)-4-(trifluoromethyl)hept-1-en-4-ol
CID 143024776
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2,4-dimethylpentan-2-ol
CID 91089694
(Z)-2-amino-6-(5-fluoro-2-methoxyphenyl)-6-methyl-1-pyridin-4-yl-4-(trifluoromethyl)hept-1-en-4-ol
CID 142814297
(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid;5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid
CID 159888226
(Z)-2-amino-6-(4-fluoro-3-methylphenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)hept-1-en-4-ol
CID 143024680
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pentan-2-ol
CID 67132213
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-(pyridin-2-ylmethyl)pentan-2-ol
CID 71146377
(2R)-1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol
CID 67132211
methyl (3R)-5-(5-fluoro-2-methylphenyl)-5-methyl-3-(trifluoromethyl)-3-trimethylsilyloxyhexanoate
CID 58509553
methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 23584372
methyl 5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 71210621

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol?
The IUPAC name of (Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol (CID 143024750) is (Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol.
What is the SMILES notation for (Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol?
The canonical SMILES for (Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol is Cc1ccc(F)cc1C(C)(C)CC(O)(C/C(N)=C/C1=CCC=CC=N1)C(F)(F)F.
What is the InChIKey of (Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol?
The InChIKey is JCYUCWOITDZADJ-ATVHPVEESA-N. The full InChI is InChI=1S/C22H26F4N2O/c1-15-8-9-16(23)11-19(15)20(2,3)14-21(29,22(24,25)26)13-17(27)12-18-7-5-4-6-10-28-18/h4,6-12,29H,5,13-14,27H2,1-3H3/b17-12-.
What are the key properties of (Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol?
(Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol has a molecular weight of 410.46 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol is sourced from PubChem (CID 143024750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).