[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]-morpholin-4-ylmethanol

C22H21F4N3O2 — CID 123521858

IUPAC[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]-morpholin-4-ylmethanol
SMILESCc1cccc2c(Nc3ccc(F)c(C(F)(F)F)c3)ncc(C(O)N3CCOCC3)c12
InChIInChI=1S/C22H21F4N3O2/c1-13-3-2-4-15-19(13)16(21(30)29-7-9-31-10-8-29)12-27-20(15)28-14-5-6-18(23)17(11-14)22(24,25)26/h2-6,11-12,21,30H,7-10H2,1H3,(H,27,28)
InChIKeyHNKHWMDUJLNRNW-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.77
Rot. Bonds4

About [1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]-morpholin-4-ylmethanol

[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]-morpholin-4-ylmethanol (PubChem CID 123521858) has the molecular formula C22H21F4N3O2 and a molecular weight of 435.42 g/mol. Its IUPAC name is [1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]-morpholin-4-ylmethanol.

Molecular Properties

Compound Name[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]-morpholin-4-ylmethanol
PubChem CID123521858
Molecular FormulaC22H21F4N3O2
Molecular Weight435.42 g/mol
Exact Mass435.16
IUPAC Name[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]-morpholin-4-ylmethanol
SMILESCc1cccc2c(Nc3ccc(F)c(C(F)(F)F)c3)ncc(C(O)N3CCOCC3)c12
InChIInChI=1S/C22H21F4N3O2/c1-13-3-2-4-15-19(13)16(21(30)29-7-9-31-10-8-29)12-27-20(15)28-14-5-6-18(23)17(11-14)22(24,25)26/h2-6,11-12,21,30H,7-10H2,1H3,(H,27,28)
InChIKeyHNKHWMDUJLNRNW-UHFFFAOYSA-N
XLogP4.77
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-fluoroanilino)isoquinolin-4-yl]-morpholin-4-ylmethanol
CID 123144656
2-[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]morpholine-4-carbaldehyde
CID 57411007
2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylpyridine-2,5-diamine
CID 62477062
3-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine
CID 105367742
3-[[5-methyl-4-(morpholine-4-carbonyl)isoquinolin-1-yl]amino]benzoic acid
CID 71186139
3-(1,1-difluoroethyl)-4-fluoro-N-[(1R)-1-morpholin-4-ylethyl]aniline
CID 167279651
[5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
CID 57410050
[5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
CID 57411701
6-chloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-amine
CID 63729794
1-cyclopropyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]indazol-3-amine
CID 159448226
[4-[4-chloro-3-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867250
N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 10142888

Frequently Asked Questions

What is the IUPAC name of [1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]-morpholin-4-ylmethanol?
The IUPAC name of [1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]-morpholin-4-ylmethanol (CID 123521858) is [1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]-morpholin-4-ylmethanol.
What is the SMILES notation for [1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]-morpholin-4-ylmethanol?
The canonical SMILES for [1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]-morpholin-4-ylmethanol is Cc1cccc2c(Nc3ccc(F)c(C(F)(F)F)c3)ncc(C(O)N3CCOCC3)c12.
What is the InChIKey of [1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]-morpholin-4-ylmethanol?
The InChIKey is HNKHWMDUJLNRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O2/c1-13-3-2-4-15-19(13)16(21(30)29-7-9-31-10-8-29)12-27-20(15)28-14-5-6-18(23)17(11-14)22(24,25)26/h2-6,11-12,21,30H,7-10H2,1H3,(H,27,28).
What are the key properties of [1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]-morpholin-4-ylmethanol?
[1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]-morpholin-4-ylmethanol has a molecular weight of 435.42 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-fluoro-3-(trifluoromethyl)anilino]-5-methylisoquinolin-4-yl]-morpholin-4-ylmethanol is sourced from PubChem (CID 123521858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).