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

C20H21F3N2O5S — CID 51679640

IUPAC(4S,5S,6S)-6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCOc1ccc(C2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc1OCC
InChIInChI=1S/C20H21F3N2O5S/c1-3-29-12-8-7-11(10-13(12)30-4-2)16-15(17(26)14-6-5-9-31-14)19(28,20(21,22)23)25-18(27)24-16/h5-10,15-16,28H,3-4H2,1-2H3,(H2,24,25,27)/t15-,16?,19+/m1/s1
InChIKeyMFPMFJUIMILCNQ-LQUOLJLFSA-N
MW458.46 g/mol
LogP3.65
Rot. Bonds7

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

(4S,5S,6S)-6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 51679640) has the molecular formula C20H21F3N2O5S and a molecular weight of 458.46 g/mol. Its IUPAC name is (4S,5S,6S)-6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5S,6S)-6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID51679640
Molecular FormulaC20H21F3N2O5S
Molecular Weight458.46 g/mol
Exact Mass458.11
IUPAC Name(4S,5S,6S)-6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCOc1ccc(C2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc1OCC
InChIInChI=1S/C20H21F3N2O5S/c1-3-29-12-8-7-11(10-13(12)30-4-2)16-15(17(26)14-6-5-9-31-14)19(28,20(21,22)23)25-18(27)24-16/h5-10,15-16,28H,3-4H2,1-2H3,(H2,24,25,27)/t15-,16?,19+/m1/s1
InChIKeyMFPMFJUIMILCNQ-LQUOLJLFSA-N
XLogP3.65
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 45148682
(4R,5R,6R)-6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35340616
(4R,5R,6S)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
CID 1415411
(4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35043792
(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
(4R,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7126260
(4R,5R,6R)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51451119
(4S,5S,6S)-5-benzoyl-6-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40807300
(4R,5R,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51709193
4-hydroxy-5-(thiophene-2-carbonyl)-6-thiophen-3-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 5311519
(4R,5S,6R)-6-(2,3-dimethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 124744230

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5S,6S)-6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 51679640) is (4S,5S,6S)-6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5S,6S)-6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5S,6S)-6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is CCOc1ccc(C2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc1OCC.
What is the InChIKey of (4S,5S,6S)-6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is MFPMFJUIMILCNQ-LQUOLJLFSA-N. The full InChI is InChI=1S/C20H21F3N2O5S/c1-3-29-12-8-7-11(10-13(12)30-4-2)16-15(17(26)14-6-5-9-31-14)19(28,20(21,22)23)25-18(27)24-16/h5-10,15-16,28H,3-4H2,1-2H3,(H2,24,25,27)/t15-,16?,19+/m1/s1.
What are the key properties of (4S,5S,6S)-6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5S,6S)-6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 458.46 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-6-(3,4-diethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 51679640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).