1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea

C22H19F3N4O — CID 25097760

IUPAC1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
SMILESO=C(Nc1cccc2cnccc12)NC1C2CN(c3ccc(C(F)(F)F)cc3)CC21
InChIInChI=1S/C22H19F3N4O/c23-22(24,25)14-4-6-15(7-5-14)29-11-17-18(12-29)20(17)28-21(30)27-19-3-1-2-13-10-26-9-8-16(13)19/h1-10,17-18,20H,11-12H2,(H2,27,28,30)
InChIKeyUWHDWHFEHQGDBK-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.51
Rot. Bonds3

About 1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea

1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea (PubChem CID 25097760) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
PubChem CID25097760
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
SMILESO=C(Nc1cccc2cnccc12)NC1C2CN(c3ccc(C(F)(F)F)cc3)CC21
InChIInChI=1S/C22H19F3N4O/c23-22(24,25)14-4-6-15(7-5-14)29-11-17-18(12-29)20(17)28-21(30)27-19-3-1-2-13-10-26-9-8-16(13)19/h1-10,17-18,20H,11-12H2,(H2,27,28,30)
InChIKeyUWHDWHFEHQGDBK-UHFFFAOYSA-N
XLogP4.51
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea with MolForge

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Related Compounds

1-isoquinolin-5-yl-3-[3-[2-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
CID 25098049
1-isoquinolin-5-yl-3-[3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]urea
CID 25097484
1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-isoquinolin-5-ylurea
CID 69185205
1-[3-(4-iodophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea
CID 25095204
(Z)-N-isoquinolin-5-yl-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 10021149
1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 11725098
N-isoquinolin-5-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 78871875
N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 76534089
2-(2-fluoroanilino)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 44631913
1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea
CID 25265198
aniline;N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 143944897
1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea
CID 11485180

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea?
The IUPAC name of 1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea (CID 25097760) is 1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea.
What is the SMILES notation for 1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea?
The canonical SMILES for 1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea is O=C(Nc1cccc2cnccc12)NC1C2CN(c3ccc(C(F)(F)F)cc3)CC21.
What is the InChIKey of 1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea?
The InChIKey is UWHDWHFEHQGDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O/c23-22(24,25)14-4-6-15(7-5-14)29-11-17-18(12-29)20(17)28-21(30)27-19-3-1-2-13-10-26-9-8-16(13)19/h1-10,17-18,20H,11-12H2,(H2,27,28,30).
What are the key properties of 1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea?
1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea has a molecular weight of 412.42 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea is sourced from PubChem (CID 25097760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).