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

C27H29F3N4O3 — CID 11692026

IUPAC1-[2-[[2-(2,2-dimethylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)(C)CN1CCc2c(cccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C27H29F3N4O3/c1-26(2,3)17-34-15-13-21-18(16-34)6-4-8-23(21)36-24-22(7-5-14-31-24)33-25(35)32-19-9-11-20(12-10-19)37-27(28,29)30/h4-12,14H,13,15-17H2,1-3H3,(H2,32,33,35)
InChIKeyMZGSBTMNRARQLF-UHFFFAOYSA-N
MW514.55 g/mol
LogP6.82
Rot. Bonds6

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

1-[2-[[2-(2,2-dimethylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 11692026) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is 1-[2-[[2-(2,2-dimethylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[[2-(2,2-dimethylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID11692026
Molecular FormulaC27H29F3N4O3
Molecular Weight514.55 g/mol
Exact Mass514.22
IUPAC Name1-[2-[[2-(2,2-dimethylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)(C)CN1CCc2c(cccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C27H29F3N4O3/c1-26(2,3)17-34-15-13-21-18(16-34)6-4-8-23(21)36-24-22(7-5-14-31-24)33-25(35)32-19-9-11-20(12-10-19)37-27(28,29)30/h4-12,14H,13,15-17H2,1-3H3,(H2,32,33,35)
InChIKeyMZGSBTMNRARQLF-UHFFFAOYSA-N
XLogP6.82
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2,2-dimethylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[[2-(2,2-dimethylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 11692026) is 1-[2-[[2-(2,2-dimethylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[[2-(2,2-dimethylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[[2-(2,2-dimethylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC(C)(C)CN1CCc2c(cccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of 1-[2-[[2-(2,2-dimethylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is MZGSBTMNRARQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-26(2,3)17-34-15-13-21-18(16-34)6-4-8-23(21)36-24-22(7-5-14-31-24)33-25(35)32-19-9-11-20(12-10-19)37-27(28,29)30/h4-12,14H,13,15-17H2,1-3H3,(H2,32,33,35).
What are the key properties of 1-[2-[[2-(2,2-dimethylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[[2-(2,2-dimethylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 514.55 g/mol, XLogP of 6.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(2,2-dimethylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 11692026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).