(4S)-5-(4-fluorophenyl)-6-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol

C28H27F5O2 — CID 58003006

IUPAC(4S)-5-(4-fluorophenyl)-6-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol
SMILESCC(C)c1cc2c(c(-c3ccc(F)cc3)c1[C@@H](F)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)O2
InChIInChI=1S/C28H27F5O2/c1-15(2)20-13-22-25(21(34)14-27(3,4)35-22)23(16-7-11-19(29)12-8-16)24(20)26(30)17-5-9-18(10-6-17)28(31,32)33/h5-13,15,21,26,34H,14H2,1-4H3/t21-,26-/m0/s1
InChIKeyIRJXTDIKRJVJKX-LVXARBLLSA-N
MW490.51 g/mol
LogP8.29
Rot. Bonds4

About (4S)-5-(4-fluorophenyl)-6-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol

(4S)-5-(4-fluorophenyl)-6-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol (PubChem CID 58003006) has the molecular formula C28H27F5O2 and a molecular weight of 490.51 g/mol. Its IUPAC name is (4S)-5-(4-fluorophenyl)-6-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol.

Molecular Properties

Compound Name(4S)-5-(4-fluorophenyl)-6-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol
PubChem CID58003006
Molecular FormulaC28H27F5O2
Molecular Weight490.51 g/mol
Exact Mass490.19
IUPAC Name(4S)-5-(4-fluorophenyl)-6-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol
SMILESCC(C)c1cc2c(c(-c3ccc(F)cc3)c1[C@@H](F)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)O2
InChIInChI=1S/C28H27F5O2/c1-15(2)20-13-22-25(21(34)14-27(3,4)35-22)23(16-7-11-19(29)12-8-16)24(20)26(30)17-5-9-18(10-6-17)28(31,32)33/h5-13,15,21,26,34H,14H2,1-4H3/t21-,26-/m0/s1
InChIKeyIRJXTDIKRJVJKX-LVXARBLLSA-N
XLogP8.29
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.51
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-fluorophenyl)-6-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol?
The IUPAC name of (4S)-5-(4-fluorophenyl)-6-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol (CID 58003006) is (4S)-5-(4-fluorophenyl)-6-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol.
What is the SMILES notation for (4S)-5-(4-fluorophenyl)-6-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol?
The canonical SMILES for (4S)-5-(4-fluorophenyl)-6-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol is CC(C)c1cc2c(c(-c3ccc(F)cc3)c1[C@@H](F)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)O2.
What is the InChIKey of (4S)-5-(4-fluorophenyl)-6-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol?
The InChIKey is IRJXTDIKRJVJKX-LVXARBLLSA-N. The full InChI is InChI=1S/C28H27F5O2/c1-15(2)20-13-22-25(21(34)14-27(3,4)35-22)23(16-7-11-19(29)12-8-16)24(20)26(30)17-5-9-18(10-6-17)28(31,32)33/h5-13,15,21,26,34H,14H2,1-4H3/t21-,26-/m0/s1.
What are the key properties of (4S)-5-(4-fluorophenyl)-6-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol?
(4S)-5-(4-fluorophenyl)-6-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol has a molecular weight of 490.51 g/mol, XLogP of 8.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-fluorophenyl)-6-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol is sourced from PubChem (CID 58003006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).