(4R,6S)-6-[[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one

C24H20F6N2O3S — CID 15046132

IUPAC(4R,6S)-6-[[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one
SMILESC[C@]1(O)CC(=O)O[C@H](CSc2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)[nH]2)C1
InChIInChI=1S/C24H20F6N2O3S/c1-22(34)10-17(35-18(33)11-22)12-36-21-31-19(13-2-6-15(7-3-13)23(25,26)27)20(32-21)14-4-8-16(9-5-14)24(28,29)30/h2-9,17,34H,10-12H2,1H3,(H,31,32)/t17-,22+/m0/s1
InChIKeyQHWMQMVDCDQQMS-HTAPYJJXSA-N
MW530.49 g/mol
LogP6.33
Rot. Bonds5

About (4R,6S)-6-[[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one

(4R,6S)-6-[[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one (PubChem CID 15046132) has the molecular formula C24H20F6N2O3S and a molecular weight of 530.49 g/mol. Its IUPAC name is (4R,6S)-6-[[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one
PubChem CID15046132
Molecular FormulaC24H20F6N2O3S
Molecular Weight530.49 g/mol
Exact Mass530.11
IUPAC Name(4R,6S)-6-[[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one
SMILESC[C@]1(O)CC(=O)O[C@H](CSc2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)[nH]2)C1
InChIInChI=1S/C24H20F6N2O3S/c1-22(34)10-17(35-18(33)11-22)12-36-21-31-19(13-2-6-15(7-3-13)23(25,26)27)20(32-21)14-4-8-16(9-5-14)24(28,29)30/h2-9,17,34H,10-12H2,1H3,(H,31,32)/t17-,22+/m0/s1
InChIKeyQHWMQMVDCDQQMS-HTAPYJJXSA-N
XLogP6.33
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.49
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one?
The IUPAC name of (4R,6S)-6-[[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one (CID 15046132) is (4R,6S)-6-[[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one.
What is the SMILES notation for (4R,6S)-6-[[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one?
The canonical SMILES for (4R,6S)-6-[[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one is C[C@]1(O)CC(=O)O[C@H](CSc2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)[nH]2)C1.
What is the InChIKey of (4R,6S)-6-[[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one?
The InChIKey is QHWMQMVDCDQQMS-HTAPYJJXSA-N. The full InChI is InChI=1S/C24H20F6N2O3S/c1-22(34)10-17(35-18(33)11-22)12-36-21-31-19(13-2-6-15(7-3-13)23(25,26)27)20(32-21)14-4-8-16(9-5-14)24(28,29)30/h2-9,17,34H,10-12H2,1H3,(H,31,32)/t17-,22+/m0/s1.
What are the key properties of (4R,6S)-6-[[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one?
(4R,6S)-6-[[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one has a molecular weight of 530.49 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]sulfanylmethyl]-4-hydroxy-4-methyloxan-2-one is sourced from PubChem (CID 15046132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).