1-[(4R)-2,2-dimethyl-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea

C22H23F3N2O4 — CID 71599484

IUPAC1-[(4R)-2,2-dimethyl-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea
SMILESCC1(C)C[C@@H](NC(=O)Nc2cccc3c2C[C@@H](O)C3)c2cccc(OC(F)(F)F)c2O1
InChIInChI=1S/C22H23F3N2O4/c1-21(2)11-17(14-6-4-8-18(19(14)31-21)30-22(23,24)25)27-20(29)26-16-7-3-5-12-9-13(28)10-15(12)16/h3-8,13,17,28H,9-11H2,1-2H3,(H2,26,27,29)/t13-,17+/m0/s1
InChIKeyVGEBXDOPNDGVPV-SUMWQHHRSA-N
MW436.43 g/mol
LogP4.47
Rot. Bonds3

About 1-[(4R)-2,2-dimethyl-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea

1-[(4R)-2,2-dimethyl-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 71599484) has the molecular formula C22H23F3N2O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is 1-[(4R)-2,2-dimethyl-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

Compound Name1-[(4R)-2,2-dimethyl-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea
PubChem CID71599484
Molecular FormulaC22H23F3N2O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC Name1-[(4R)-2,2-dimethyl-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea
SMILESCC1(C)C[C@@H](NC(=O)Nc2cccc3c2C[C@@H](O)C3)c2cccc(OC(F)(F)F)c2O1
InChIInChI=1S/C22H23F3N2O4/c1-21(2)11-17(14-6-4-8-18(19(14)31-21)30-22(23,24)25)27-20(29)26-16-7-3-5-12-9-13(28)10-15(12)16/h3-8,13,17,28H,9-11H2,1-2H3,(H2,26,27,29)/t13-,17+/m0/s1
InChIKeyVGEBXDOPNDGVPV-SUMWQHHRSA-N
XLogP4.47
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 71598766
1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(7S)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea
CID 25264908
1-[(4R)-6,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(7S)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea
CID 25265200
1-[(4R)-2,2-bis(fluoromethyl)-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
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CID 25265198
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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2,2-dimethyl-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea?
The IUPAC name of 1-[(4R)-2,2-dimethyl-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea (CID 71599484) is 1-[(4R)-2,2-dimethyl-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea.
What is the SMILES notation for 1-[(4R)-2,2-dimethyl-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea?
The canonical SMILES for 1-[(4R)-2,2-dimethyl-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea is CC1(C)C[C@@H](NC(=O)Nc2cccc3c2C[C@@H](O)C3)c2cccc(OC(F)(F)F)c2O1.
What is the InChIKey of 1-[(4R)-2,2-dimethyl-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea?
The InChIKey is VGEBXDOPNDGVPV-SUMWQHHRSA-N. The full InChI is InChI=1S/C22H23F3N2O4/c1-21(2)11-17(14-6-4-8-18(19(14)31-21)30-22(23,24)25)27-20(29)26-16-7-3-5-12-9-13(28)10-15(12)16/h3-8,13,17,28H,9-11H2,1-2H3,(H2,26,27,29)/t13-,17+/m0/s1.
What are the key properties of 1-[(4R)-2,2-dimethyl-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea?
1-[(4R)-2,2-dimethyl-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea has a molecular weight of 436.43 g/mol, XLogP of 4.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2,2-dimethyl-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea is sourced from PubChem (CID 71599484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).