(4S,5R,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C19H18F3N3O5 — CID 51680401

IUPAC(4S,5R,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc(OC)c([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccnc2)c1
InChIInChI=1S/C19H18F3N3O5/c1-29-11-5-6-13(30-2)12(8-11)15-14(16(26)10-4-3-7-23-9-10)18(28,19(20,21)22)25-17(27)24-15/h3-9,14-15,28H,1-2H3,(H2,24,25,27)/t14-,15-,18-/m0/s1
InChIKeyBDPLDTAWXWEASQ-MPGHIAIKSA-N
MW425.36 g/mol
LogP2.20
Rot. Bonds5

About (4S,5R,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

(4S,5R,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 51680401) has the molecular formula C19H18F3N3O5 and a molecular weight of 425.36 g/mol. Its IUPAC name is (4S,5R,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5R,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID51680401
Molecular FormulaC19H18F3N3O5
Molecular Weight425.36 g/mol
Exact Mass425.12
IUPAC Name(4S,5R,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc(OC)c([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccnc2)c1
InChIInChI=1S/C19H18F3N3O5/c1-29-11-5-6-13(30-2)12(8-11)15-14(16(26)10-4-3-7-23-9-10)18(28,19(20,21)22)25-17(27)24-15/h3-9,14-15,28H,1-2H3,(H2,24,25,27)/t14-,15-,18-/m0/s1
InChIKeyBDPLDTAWXWEASQ-MPGHIAIKSA-N
XLogP2.20
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4R,5R,6S)-5-benzoyl-6-(2,5-dimethoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6551449
(4R,5R,6S)-4-hydroxy-6-(4-methoxyphenyl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6551883
(4S,5S,6R)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-6-(3,4,5-trimethoxyphenyl)-1,3-diazinan-2-one
CID 40782990
(4R,5S,6R)-6-(2,5-dimethoxyphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 124771380
(4S,5R,6R)-6-(2,3-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40625773
(4S,5R,6R)-4-hydroxy-6-(2-methoxynaphthalen-1-yl)-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51674916
(4R,5R,6R)-4-hydroxy-5-(4-methoxybenzoyl)-6-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51428276
(4S,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 26857131
4-[6-hydroxy-2-oxo-5-(pyridine-3-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid
CID 3570721
(4R,5S,6S)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 1415417
(4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 42227893
(4S,5R,6S)-6-(4-chlorophenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6556818

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S,5R,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 51680401) is (4S,5R,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5R,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S,5R,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is COc1ccc(OC)c([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccnc2)c1.
What is the InChIKey of (4S,5R,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is BDPLDTAWXWEASQ-MPGHIAIKSA-N. The full InChI is InChI=1S/C19H18F3N3O5/c1-29-11-5-6-13(30-2)12(8-11)15-14(16(26)10-4-3-7-23-9-10)18(28,19(20,21)22)25-17(27)24-15/h3-9,14-15,28H,1-2H3,(H2,24,25,27)/t14-,15-,18-/m0/s1.
What are the key properties of (4S,5R,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
(4S,5R,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 425.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-6-(2,5-dimethoxyphenyl)-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 51680401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).