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

C38H35F6N5O5 — CID 158822937

IUPAC4-[[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
SMILESCc1cc(C(F)(F)F)nc(-c2ccc(CN3CCOCC3=O)cc2)c1C#N.Cc1cc(C(F)(F)F)nc(-c2ccc(CN3CCOCC3=O)cc2)c1CO
InChIInChI=1S/C19H16F3N3O2.C19H19F3N2O3/c1-12-8-16(19(20,21)22)24-18(15(12)9-23)14-4-2-13(3-5-14)10-25-6-7-27-11-17(25)26;1-12-8-16(19(20,21)22)23-18(15(12)10-25)14-4-2-13(3-5-14)9-24-6-7-27-11-17(24)26/h2-5,8H,6-7,10-11H2,1H3;2-5,8,25H,6-7,9-11H2,1H3
InChIKeyIWCFFIXHOCSDAV-UHFFFAOYSA-N
MW755.72 g/mol
LogP6.23
Rot. Bonds7

About 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

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 (PubChem CID 158822937) has the molecular formula C38H35F6N5O5 and a molecular weight of 755.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID158822937
Molecular FormulaC38H35F6N5O5
Molecular Weight755.72 g/mol
Exact Mass755.25
IUPAC Name4-[[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
SMILESCc1cc(C(F)(F)F)nc(-c2ccc(CN3CCOCC3=O)cc2)c1C#N.Cc1cc(C(F)(F)F)nc(-c2ccc(CN3CCOCC3=O)cc2)c1CO
InChIInChI=1S/C19H16F3N3O2.C19H19F3N2O3/c1-12-8-16(19(20,21)22)24-18(15(12)9-23)14-4-2-13(3-5-14)10-25-6-7-27-11-17(25)26;1-12-8-16(19(20,21)22)23-18(15(12)10-25)14-4-2-13(3-5-14)9-24-6-7-27-11-17(24)26/h2-5,8H,6-7,10-11H2,1H3;2-5,8,25H,6-7,9-11H2,1H3
InChIKeyIWCFFIXHOCSDAV-UHFFFAOYSA-N
XLogP6.23
TPSA128.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.72
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(F)(F)F)nc(-c2ccc(CN3CCOCC3=O)cc2)c1C#N.Cc1cc(C(F)(F)F)nc(-c2ccc(CN3CCOCC3=O)cc2)c1CO.
What is the InChIKey of 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?
The InChIKey is IWCFFIXHOCSDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2.C19H19F3N2O3/c1-12-8-16(19(20,21)22)24-18(15(12)9-23)14-4-2-13(3-5-14)10-25-6-7-27-11-17(25)26;1-12-8-16(19(20,21)22)23-18(15(12)10-25)14-4-2-13(3-5-14)9-24-6-7-27-11-17(24)26/h2-5,8H,6-7,10-11H2,1H3;2-5,8,25H,6-7,9-11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 755.72 g/mol, XLogP of 6.23, 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)-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 is sourced from PubChem (CID 158822937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).