1-[(4R)-2,2-diethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-1-(1-methylindazol-4-yl)urea

C23H25F3N4O2 — CID 68594263

IUPAC1-[(4R)-2,2-diethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-1-(1-methylindazol-4-yl)urea
SMILESCCC1(CC)C[C@@H](N(C(N)=O)c2cccc3c2cnn3C)c2cccc(C(F)(F)F)c2O1
InChIInChI=1S/C23H25F3N4O2/c1-4-22(5-2)12-19(14-8-6-9-16(20(14)32-22)23(24,25)26)30(21(27)31)18-11-7-10-17-15(18)13-28-29(17)3/h6-11,13,19H,4-5,12H2,1-3H3,(H2,27,31)/t19-/m1/s1
InChIKeyNPUWGYNXLKEOBW-LJQANCHMSA-N
MW446.47 g/mol
LogP5.56
Rot. Bonds4

About 1-[(4R)-2,2-diethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-1-(1-methylindazol-4-yl)urea

1-[(4R)-2,2-diethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-1-(1-methylindazol-4-yl)urea (PubChem CID 68594263) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[(4R)-2,2-diethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-1-(1-methylindazol-4-yl)urea.

Molecular Properties

Compound Name1-[(4R)-2,2-diethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-1-(1-methylindazol-4-yl)urea
PubChem CID68594263
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name1-[(4R)-2,2-diethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-1-(1-methylindazol-4-yl)urea
SMILESCCC1(CC)C[C@@H](N(C(N)=O)c2cccc3c2cnn3C)c2cccc(C(F)(F)F)c2O1
InChIInChI=1S/C23H25F3N4O2/c1-4-22(5-2)12-19(14-8-6-9-16(20(14)32-22)23(24,25)26)30(21(27)31)18-11-7-10-17-15(18)13-28-29(17)3/h6-11,13,19H,4-5,12H2,1-3H3,(H2,27,31)/t19-/m1/s1
InChIKeyNPUWGYNXLKEOBW-LJQANCHMSA-N
XLogP5.56
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2,2-diethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-1-(1-methylindazol-4-yl)urea?
The IUPAC name of 1-[(4R)-2,2-diethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-1-(1-methylindazol-4-yl)urea (CID 68594263) is 1-[(4R)-2,2-diethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-1-(1-methylindazol-4-yl)urea.
What is the SMILES notation for 1-[(4R)-2,2-diethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-1-(1-methylindazol-4-yl)urea?
The canonical SMILES for 1-[(4R)-2,2-diethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-1-(1-methylindazol-4-yl)urea is CCC1(CC)C[C@@H](N(C(N)=O)c2cccc3c2cnn3C)c2cccc(C(F)(F)F)c2O1.
What is the InChIKey of 1-[(4R)-2,2-diethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-1-(1-methylindazol-4-yl)urea?
The InChIKey is NPUWGYNXLKEOBW-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c1-4-22(5-2)12-19(14-8-6-9-16(20(14)32-22)23(24,25)26)30(21(27)31)18-11-7-10-17-15(18)13-28-29(17)3/h6-11,13,19H,4-5,12H2,1-3H3,(H2,27,31)/t19-/m1/s1.
What are the key properties of 1-[(4R)-2,2-diethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-1-(1-methylindazol-4-yl)urea?
1-[(4R)-2,2-diethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-1-(1-methylindazol-4-yl)urea has a molecular weight of 446.47 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2,2-diethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-1-(1-methylindazol-4-yl)urea is sourced from PubChem (CID 68594263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).