[(4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-naphthalen-1-ylmethanone

C22H16F4N2O2S — CID 51003552

IUPAC[(4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)[C@@H]1[C@@H](c2ccc(F)cc2)NC(=S)N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C22H16F4N2O2S/c23-14-10-8-13(9-11-14)18-17(21(30,22(24,25)26)28-20(31)27-18)19(29)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,17-18,30H,(H2,27,28,31)/t17-,18+,21-/m0/s1
InChIKeyFTTMZPGLTWVLHU-UEXGIBASSA-N
MW448.44 g/mol
LogP4.25
Rot. Bonds3

About [(4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-naphthalen-1-ylmethanone

[(4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-naphthalen-1-ylmethanone (PubChem CID 51003552) has the molecular formula C22H16F4N2O2S and a molecular weight of 448.44 g/mol. Its IUPAC name is [(4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[(4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-naphthalen-1-ylmethanone
PubChem CID51003552
Molecular FormulaC22H16F4N2O2S
Molecular Weight448.44 g/mol
Exact Mass448.09
IUPAC Name[(4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)[C@@H]1[C@@H](c2ccc(F)cc2)NC(=S)N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C22H16F4N2O2S/c23-14-10-8-13(9-11-14)18-17(21(30,22(24,25)26)28-20(31)27-18)19(29)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,17-18,30H,(H2,27,28,31)/t17-,18+,21-/m0/s1
InChIKeyFTTMZPGLTWVLHU-UEXGIBASSA-N
XLogP4.25
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7196774
[(4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 7221265
[(4S,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7579817
[(4S,5S,6R)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7579813
[(4S,5R,6R)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7579821
[(4R,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 1491336
[(4R,5S,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 98422024
[(4S,5R,6S)-6-(4-bromophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 6551688
[(4S,5S,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 1424994
ethyl (4S,5R,6R)-4-hydroxy-6-naphthalen-1-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1228690
ethyl (4R,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7065854
ethyl (4R,5S,6S)-6-(3-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7161010

Frequently Asked Questions

What is the IUPAC name of [(4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [(4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-naphthalen-1-ylmethanone (CID 51003552) is [(4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [(4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [(4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-naphthalen-1-ylmethanone is O=C(c1cccc2ccccc12)[C@@H]1[C@@H](c2ccc(F)cc2)NC(=S)N[C@@]1(O)C(F)(F)F.
What is the InChIKey of [(4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-naphthalen-1-ylmethanone?
The InChIKey is FTTMZPGLTWVLHU-UEXGIBASSA-N. The full InChI is InChI=1S/C22H16F4N2O2S/c23-14-10-8-13(9-11-14)18-17(21(30,22(24,25)26)28-20(31)27-18)19(29)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,17-18,30H,(H2,27,28,31)/t17-,18+,21-/m0/s1.
What are the key properties of [(4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-naphthalen-1-ylmethanone?
[(4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-naphthalen-1-ylmethanone has a molecular weight of 448.44 g/mol, XLogP of 4.25, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 51003552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).