1-[2-[(2-propyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

C25H25F3N4O3 — CID 72725470

IUPAC1-[2-[(2-propyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCCN1CCc2c(cccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C25H25F3N4O3/c1-2-14-32-15-12-20-17(16-32)5-3-7-22(20)34-23-21(6-4-13-29-23)31-24(33)30-18-8-10-19(11-9-18)35-25(26,27)28/h3-11,13H,2,12,14-16H2,1H3,(H2,30,31,33)
InChIKeyKGUGISQSUXCELA-UHFFFAOYSA-N
MW486.49 g/mol
LogP6.18
Rot. Bonds7

About 1-[2-[(2-propyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[(2-propyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 72725470) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is 1-[2-[(2-propyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[(2-propyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID72725470
Molecular FormulaC25H25F3N4O3
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Name1-[2-[(2-propyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCCN1CCc2c(cccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C25H25F3N4O3/c1-2-14-32-15-12-20-17(16-32)5-3-7-22(20)34-23-21(6-4-13-29-23)31-24(33)30-18-8-10-19(11-9-18)35-25(26,27)28/h3-11,13H,2,12,14-16H2,1H3,(H2,30,31,33)
InChIKeyKGUGISQSUXCELA-UHFFFAOYSA-N
XLogP6.18
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-propyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[(2-propyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 72725470) is 1-[2-[(2-propyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[(2-propyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[(2-propyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is CCCN1CCc2c(cccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of 1-[2-[(2-propyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is KGUGISQSUXCELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-2-14-32-15-12-20-17(16-32)5-3-7-22(20)34-23-21(6-4-13-29-23)31-24(33)30-18-8-10-19(11-9-18)35-25(26,27)28/h3-11,13H,2,12,14-16H2,1H3,(H2,30,31,33).
What are the key properties of 1-[2-[(2-propyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[(2-propyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 486.49 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-propyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 72725470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).