1-[(4R)-2,2-diethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea

C23H27F4N3O5S — CID 72709095

IUPAC1-[(4R)-2,2-diethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
SMILESCCC1(CC)C[C@@H](NC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)c2ccc(OC(F)(F)F)cc2O1
InChIInChI=1S/C23H27F4N3O5S/c1-4-22(5-2)12-19(16-8-7-15(11-20(16)35-22)34-23(25,26)27)29-21(31)28-13-14-6-9-18(17(24)10-14)30-36(3,32)33/h6-11,19,30H,4-5,12-13H2,1-3H3,(H2,28,29,31)/t19-/m1/s1
InChIKeyGJEYJAOKPYIKHI-LJQANCHMSA-N
MW533.54 g/mol
LogP4.98
Rot. Bonds8

About 1-[(4R)-2,2-diethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea

1-[(4R)-2,2-diethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea (PubChem CID 72709095) has the molecular formula C23H27F4N3O5S and a molecular weight of 533.54 g/mol. Its IUPAC name is 1-[(4R)-2,2-diethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(4R)-2,2-diethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
PubChem CID72709095
Molecular FormulaC23H27F4N3O5S
Molecular Weight533.54 g/mol
Exact Mass533.16
IUPAC Name1-[(4R)-2,2-diethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
SMILESCCC1(CC)C[C@@H](NC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)c2ccc(OC(F)(F)F)cc2O1
InChIInChI=1S/C23H27F4N3O5S/c1-4-22(5-2)12-19(16-8-7-15(11-20(16)35-22)34-23(25,26)27)29-21(31)28-13-14-6-9-18(17(24)10-14)30-36(3,32)33/h6-11,19,30H,4-5,12-13H2,1-3H3,(H2,28,29,31)/t19-/m1/s1
InChIKeyGJEYJAOKPYIKHI-LJQANCHMSA-N
XLogP4.98
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4R)-7-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 72709178
1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 11625640
2-[(4,4-dimethyl-2,3-dihydrochromen-7-yl)oxy]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
CID 21097453
1-ethyl-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 71250825
3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 44574006
N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-[[6-(fluoromethyl)-3-pyridinyl]oxy]acetamide
CID 70828100
2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide
CID 100528225
1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(trifluoromethoxy)anilino]urea
CID 30886356
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)propanamide
CID 133160348
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 133161552
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 133164016
1-cyclopent-2-en-1-yl-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 138010552

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2,2-diethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea?
The IUPAC name of 1-[(4R)-2,2-diethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea (CID 72709095) is 1-[(4R)-2,2-diethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea.
What is the SMILES notation for 1-[(4R)-2,2-diethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea?
The canonical SMILES for 1-[(4R)-2,2-diethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea is CCC1(CC)C[C@@H](NC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)c2ccc(OC(F)(F)F)cc2O1.
What is the InChIKey of 1-[(4R)-2,2-diethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea?
The InChIKey is GJEYJAOKPYIKHI-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27F4N3O5S/c1-4-22(5-2)12-19(16-8-7-15(11-20(16)35-22)34-23(25,26)27)29-21(31)28-13-14-6-9-18(17(24)10-14)30-36(3,32)33/h6-11,19,30H,4-5,12-13H2,1-3H3,(H2,28,29,31)/t19-/m1/s1.
What are the key properties of 1-[(4R)-2,2-diethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea?
1-[(4R)-2,2-diethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea has a molecular weight of 533.54 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2,2-diethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea is sourced from PubChem (CID 72709095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).