(4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C17H13F3N2O5S — CID 51709193

IUPAC(4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)c2cccs2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C17H13F3N2O5S/c18-17(19,20)16(25)12(14(23)11-2-1-5-28-11)13(21-15(24)22-16)8-3-4-9-10(6-8)27-7-26-9/h1-6,12-13,25H,7H2,(H2,21,22,24)/t12-,13+,16+/m0/s1
InChIKeyBLUSYAKAHOJHAT-WOSRLPQWSA-N
MW414.36 g/mol
LogP2.58
Rot. Bonds3

About (4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

(4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 51709193) has the molecular formula C17H13F3N2O5S and a molecular weight of 414.36 g/mol. Its IUPAC name is (4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID51709193
Molecular FormulaC17H13F3N2O5S
Molecular Weight414.36 g/mol
Exact Mass414.05
IUPAC Name(4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1N[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)c2cccs2)[C@@](O)(C(F)(F)F)N1
InChIInChI=1S/C17H13F3N2O5S/c18-17(19,20)16(25)12(14(23)11-2-1-5-28-11)13(21-15(24)22-16)8-3-4-9-10(6-8)27-7-26-9/h1-6,12-13,25H,7H2,(H2,21,22,24)/t12-,13+,16+/m0/s1
InChIKeyBLUSYAKAHOJHAT-WOSRLPQWSA-N
XLogP2.58
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(4R,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 27044167
(4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-5-benzoyl-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6548643
(4S,5R,6S)-6-(3,4-dihydroxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 92521114
(4R,5S,6R)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 40807304
(4S,5S,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35043796
(4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51680473
(4R,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7126260
(4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35043792
(4R,5R,6R)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51451119
(4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(4-methoxybenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51709189
4-hydroxy-5-(thiophene-2-carbonyl)-6-thiophen-3-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 5311519
6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 45148682

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 51709193) is (4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1N[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)c2cccs2)[C@@](O)(C(F)(F)F)N1.
What is the InChIKey of (4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is BLUSYAKAHOJHAT-WOSRLPQWSA-N. The full InChI is InChI=1S/C17H13F3N2O5S/c18-17(19,20)16(25)12(14(23)11-2-1-5-28-11)13(21-15(24)22-16)8-3-4-9-10(6-8)27-7-26-9/h1-6,12-13,25H,7H2,(H2,21,22,24)/t12-,13+,16+/m0/s1.
What are the key properties of (4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 414.36 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 51709193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).