1-isoquinolin-1-yl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]urea

C19H16F3N3O — CID 69217984

IUPAC1-isoquinolin-1-yl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]urea
SMILESC[C@H](NC(=O)Nc1nccc2ccccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O/c1-12(13-6-8-15(9-7-13)19(20,21)22)24-18(26)25-17-16-5-3-2-4-14(16)10-11-23-17/h2-12H,1H3,(H2,23,24,25,26)/t12-/m0/s1
InChIKeyJKCXVZASQPLWSB-LBPRGKRZSA-N
MW359.35 g/mol
LogP5.14
Rot. Bonds3

About 1-isoquinolin-1-yl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]urea

1-isoquinolin-1-yl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 69217984) has the molecular formula C19H16F3N3O and a molecular weight of 359.35 g/mol. Its IUPAC name is 1-isoquinolin-1-yl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-isoquinolin-1-yl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID69217984
Molecular FormulaC19H16F3N3O
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Name1-isoquinolin-1-yl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]urea
SMILESC[C@H](NC(=O)Nc1nccc2ccccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O/c1-12(13-6-8-15(9-7-13)19(20,21)22)24-18(26)25-17-16-5-3-2-4-14(16)10-11-23-17/h2-12H,1H3,(H2,23,24,25,26)/t12-/m0/s1
InChIKeyJKCXVZASQPLWSB-LBPRGKRZSA-N
XLogP5.14
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.35
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea
CID 56696689
1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 52592652
N-isoquinolin-1-yl-2,2-dimethylpropanamide
CID 598735
2-fluoro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 42955470
3-(pyrimidin-2-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 47054884
2-(methylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 43711973
1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea;1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene
CID 159770555
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea
CID 17087713
3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 113385199
N-(1-pyridin-4-ylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272046
3-amino-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide
CID 37354088
3-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 119949428

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-1-yl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-isoquinolin-1-yl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]urea (CID 69217984) is 1-isoquinolin-1-yl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-isoquinolin-1-yl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-isoquinolin-1-yl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]urea is C[C@H](NC(=O)Nc1nccc2ccccc12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-isoquinolin-1-yl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is JKCXVZASQPLWSB-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16F3N3O/c1-12(13-6-8-15(9-7-13)19(20,21)22)24-18(26)25-17-16-5-3-2-4-14(16)10-11-23-17/h2-12H,1H3,(H2,23,24,25,26)/t12-/m0/s1.
What are the key properties of 1-isoquinolin-1-yl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]urea?
1-isoquinolin-1-yl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 359.35 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-1-yl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 69217984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).