1-[2-(dimethylamino)-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea

C27H29F3N4O5 — CID 148702780

IUPAC1-[2-(dimethylamino)-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea
SMILESCCOC1=CC(c2ccc(NC(=O)Nc3ccc(OC4(C)COC4)c(C(F)(F)F)c3)c(N(C)C)n2)=CCC1=O
InChIInChI=1S/C27H29F3N4O5/c1-5-38-23-12-16(6-10-21(23)35)19-8-9-20(24(32-19)34(3)4)33-25(36)31-17-7-11-22(18(13-17)27(28,29)30)39-26(2)14-37-15-26/h6-9,11-13H,5,10,14-15H2,1-4H3,(H2,31,33,36)
InChIKeyNVRMINMUFDQRRH-UHFFFAOYSA-N
MW546.55 g/mol
LogP5.25
Rot. Bonds8

About 1-[2-(dimethylamino)-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea

1-[2-(dimethylamino)-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 148702780) has the molecular formula C27H29F3N4O5 and a molecular weight of 546.55 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea
PubChem CID148702780
Molecular FormulaC27H29F3N4O5
Molecular Weight546.55 g/mol
Exact Mass546.21
IUPAC Name1-[2-(dimethylamino)-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea
SMILESCCOC1=CC(c2ccc(NC(=O)Nc3ccc(OC4(C)COC4)c(C(F)(F)F)c3)c(N(C)C)n2)=CCC1=O
InChIInChI=1S/C27H29F3N4O5/c1-5-38-23-12-16(6-10-21(23)35)19-8-9-20(24(32-19)34(3)4)33-25(36)31-17-7-11-22(18(13-17)27(28,29)30)39-26(2)14-37-15-26/h6-9,11-13H,5,10,14-15H2,1-4H3,(H2,31,33,36)
InChIKeyNVRMINMUFDQRRH-UHFFFAOYSA-N
XLogP5.25
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-(dimethylamino)-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(dimethylamino)-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea (CID 148702780) is 1-[2-(dimethylamino)-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea is CCOC1=CC(c2ccc(NC(=O)Nc3ccc(OC4(C)COC4)c(C(F)(F)F)c3)c(N(C)C)n2)=CCC1=O.
What is the InChIKey of 1-[2-(dimethylamino)-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea?
The InChIKey is NVRMINMUFDQRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O5/c1-5-38-23-12-16(6-10-21(23)35)19-8-9-20(24(32-19)34(3)4)33-25(36)31-17-7-11-22(18(13-17)27(28,29)30)39-26(2)14-37-15-26/h6-9,11-13H,5,10,14-15H2,1-4H3,(H2,31,33,36).
What are the key properties of 1-[2-(dimethylamino)-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea?
1-[2-(dimethylamino)-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 546.55 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 148702780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).