1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea

C22H22F3N3O3 — CID 71611906

IUPAC1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea
SMILESCC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CC3)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C22H22F3N3O3/c1-21(2)11-17(15-7-5-13(22(23,24)25)9-18(15)31-21)28-20(30)26-14-6-3-12-4-8-19(29)27-16(12)10-14/h3,5-7,9-10,17H,4,8,11H2,1-2H3,(H,27,29)(H2,26,28,30)/t17-/m1/s1
InChIKeySPOYBDNYFZFBLS-QGZVFWFLSA-N
MW433.43 g/mol
LogP5.01
Rot. Bonds2

About 1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea

1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea (PubChem CID 71611906) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea.

Molecular Properties

Compound Name1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea
PubChem CID71611906
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea
SMILESCC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CC3)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C22H22F3N3O3/c1-21(2)11-17(15-7-5-13(22(23,24)25)9-18(15)31-21)28-20(30)26-14-6-3-12-4-8-19(29)27-16(12)10-14/h3,5-7,9-10,17H,4,8,11H2,1-2H3,(H,27,29)(H2,26,28,30)/t17-/m1/s1
InChIKeySPOYBDNYFZFBLS-QGZVFWFLSA-N
XLogP5.01
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea?
The IUPAC name of 1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea (CID 71611906) is 1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea.
What is the SMILES notation for 1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea?
The canonical SMILES for 1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea is CC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CC3)c2ccc(C(F)(F)F)cc2O1.
What is the InChIKey of 1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea?
The InChIKey is SPOYBDNYFZFBLS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-21(2)11-17(15-7-5-13(22(23,24)25)9-18(15)31-21)28-20(30)26-14-6-3-12-4-8-19(29)27-16(12)10-14/h3,5-7,9-10,17H,4,8,11H2,1-2H3,(H,27,29)(H2,26,28,30)/t17-/m1/s1.
What are the key properties of 1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea?
1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea has a molecular weight of 433.43 g/mol, XLogP of 5.01, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea is sourced from PubChem (CID 71611906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).