4-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]morpholin-3-one;2-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile

C36H31F6N5O5 — CID 153337830

IUPAC4-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]morpholin-3-one;2-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1-c1ccc(CN2CCOCC2=O)cc1.O=C1COCCN1Cc1ccc(-c2nc(C(F)(F)F)ccc2CO)cc1
InChIInChI=1S/C18H14F3N3O2.C18H17F3N2O3/c19-18(20,21)15-6-5-14(9-22)17(23-15)13-3-1-12(2-4-13)10-24-7-8-26-11-16(24)25;19-18(20,21)15-6-5-14(10-24)17(22-15)13-3-1-12(2-4-13)9-23-7-8-26-11-16(23)25/h1-6H,7-8,10-11H2;1-6,24H,7-11H2
InChIKeyAASJNRKIVLTPKK-UHFFFAOYSA-N
MW727.66 g/mol
LogP5.62
Rot. Bonds7

About 4-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]morpholin-3-one;2-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile

4-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]morpholin-3-one;2-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 153337830) has the molecular formula C36H31F6N5O5 and a molecular weight of 727.66 g/mol. Its IUPAC name is 4-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]morpholin-3-one;2-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]morpholin-3-one;2-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID153337830
Molecular FormulaC36H31F6N5O5
Molecular Weight727.66 g/mol
Exact Mass727.22
IUPAC Name4-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]morpholin-3-one;2-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1-c1ccc(CN2CCOCC2=O)cc1.O=C1COCCN1Cc1ccc(-c2nc(C(F)(F)F)ccc2CO)cc1
InChIInChI=1S/C18H14F3N3O2.C18H17F3N2O3/c19-18(20,21)15-6-5-14(9-22)17(23-15)13-3-1-12(2-4-13)10-24-7-8-26-11-16(24)25;19-18(20,21)15-6-5-14(10-24)17(22-15)13-3-1-12(2-4-13)9-23-7-8-26-11-16(23)25/h1-6H,7-8,10-11H2;1-6,24H,7-11H2
InChIKeyAASJNRKIVLTPKK-UHFFFAOYSA-N
XLogP5.62
TPSA128.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.66
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]morpholin-3-one;2-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Related Compounds

4-[[4-[3-(Hydroxymethyl)-4-methyl-6-(trifluoromethyl)pyridin-2-yl]phenyl]methyl]-1,4-oxazepan-3-one
CID 147346283
4-[[4-[3-(Hydroxymethyl)-6-(trifluoromethyl)pyridin-2-yl]phenyl]methyl]morpholin-3-one
CID 147498680
4-[[4-[5-(Hydroxymethyl)-6-(trifluoromethyl)pyridin-2-yl]phenyl]methyl]morpholin-3-one
CID 151842837
1-[[4-[3-(Hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-2-one;4-methyl-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 153337801
4-[[4-[3-(Hydroxymethyl)-4-methyl-6-(trifluoromethyl)pyridin-2-yl]phenyl]methyl]morpholin-3-one
CID 153337815
1-[[4-[3-(Hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]piperidin-2-one;1-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]piperidin-2-one;1-[[4-[5-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]piperidin-2-one;2-[4-[(2-oxopiperidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile;2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 157139933
4-[[4-[3-(Hydroxymethyl)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]morpholin-3-one;4-methyl-2-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 158822937
4-[[1-[[4-[3-(Hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 162613135

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]morpholin-3-one;2-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 4-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]morpholin-3-one;2-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 153337830) is 4-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]morpholin-3-one;2-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]morpholin-3-one;2-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 4-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]morpholin-3-one;2-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1ccc(C(F)(F)F)nc1-c1ccc(CN2CCOCC2=O)cc1.O=C1COCCN1Cc1ccc(-c2nc(C(F)(F)F)ccc2CO)cc1.
What is the InChIKey of 4-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]morpholin-3-one;2-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is AASJNRKIVLTPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2.C18H17F3N2O3/c19-18(20,21)15-6-5-14(9-22)17(23-15)13-3-1-12(2-4-13)10-24-7-8-26-11-16(24)25;19-18(20,21)15-6-5-14(10-24)17(22-15)13-3-1-12(2-4-13)9-23-7-8-26-11-16(23)25/h1-6H,7-8,10-11H2;1-6,24H,7-11H2.
What are the key properties of 4-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]morpholin-3-one;2-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
4-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]morpholin-3-one;2-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 727.66 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]morpholin-3-one;2-[4-[(3-oxomorpholin-4-yl)methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 153337830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).