[3-(difluoromethyl)phenyl]-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylanilino]methanol

C26H29F2N3O3 — CID 138714541

IUPAC[3-(difluoromethyl)phenyl]-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylanilino]methanol
SMILESCCOc1ncc(-c2cc(NC(O)c3cccc(C(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C26H29F2N3O3/c1-3-34-26-23(31-9-11-33-12-10-31)14-20(16-29-26)22-15-21(8-7-17(22)2)30-25(32)19-6-4-5-18(13-19)24(27)28/h4-8,13-16,24-25,30,32H,3,9-12H2,1-2H3
InChIKeyPVHCIMGFUOEREC-UHFFFAOYSA-N
MW469.53 g/mol
LogP5.33
Rot. Bonds8

About [3-(difluoromethyl)phenyl]-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylanilino]methanol

[3-(difluoromethyl)phenyl]-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylanilino]methanol (PubChem CID 138714541) has the molecular formula C26H29F2N3O3 and a molecular weight of 469.53 g/mol. Its IUPAC name is [3-(difluoromethyl)phenyl]-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylanilino]methanol.

Molecular Properties

Compound Name[3-(difluoromethyl)phenyl]-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylanilino]methanol
PubChem CID138714541
Molecular FormulaC26H29F2N3O3
Molecular Weight469.53 g/mol
Exact Mass469.22
IUPAC Name[3-(difluoromethyl)phenyl]-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylanilino]methanol
SMILESCCOc1ncc(-c2cc(NC(O)c3cccc(C(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C26H29F2N3O3/c1-3-34-26-23(31-9-11-33-12-10-31)14-20(16-29-26)22-15-21(8-7-17(22)2)30-25(32)19-6-4-5-18(13-19)24(27)28/h4-8,13-16,24-25,30,32H,3,9-12H2,1-2H3
InChIKeyPVHCIMGFUOEREC-UHFFFAOYSA-N
XLogP5.33
TPSA66.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide
CID 90460976
3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-[3-(2-hydroxypropan-2-yl)phenyl]-4-methylbenzamide
CID 90460895
[[5-(5-ethoxy-6-morpholin-4-ylpyrazin-2-yl)-6-methyl-3-pyridinyl]amino]-[3-(trifluoromethyl)phenyl]methanol
CID 130178683
2-fluoro-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
CID 130425724
3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 118889428
N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]pyrrolidine-1-carboxamide
CID 155700271
N-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide
CID 135390522
ethane;N-[3-(6-hex-5-ynoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 142464641
4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]aniline
CID 90456484
N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 90461223
2-(1,1-difluoroethyl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide;3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]benzamide;N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide;N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide;N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-1-(trifluoromethyl)pyridin-1-ium-3-carboxamide;N-[6-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-5-methyl-2-pyridinyl]-3-(1,3,4-oxadiazol-2-yl)benzamide
CID 159947929
2-cyclopropyl-N-[5-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide;3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-(2-fluoro-5-prop-1-en-2-ylphenyl)-4-methylbenzamide;N-[5-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-2-(oxetan-3-yl)pyridine-4-carboxamide;N-[5-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-2-propan-2-ylpyridine-4-carboxamide;N-[5-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 158095080

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)phenyl]-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylanilino]methanol?
The IUPAC name of [3-(difluoromethyl)phenyl]-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylanilino]methanol (CID 138714541) is [3-(difluoromethyl)phenyl]-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylanilino]methanol.
What is the SMILES notation for [3-(difluoromethyl)phenyl]-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylanilino]methanol?
The canonical SMILES for [3-(difluoromethyl)phenyl]-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylanilino]methanol is CCOc1ncc(-c2cc(NC(O)c3cccc(C(F)F)c3)ccc2C)cc1N1CCOCC1.
What is the InChIKey of [3-(difluoromethyl)phenyl]-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylanilino]methanol?
The InChIKey is PVHCIMGFUOEREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O3/c1-3-34-26-23(31-9-11-33-12-10-31)14-20(16-29-26)22-15-21(8-7-17(22)2)30-25(32)19-6-4-5-18(13-19)24(27)28/h4-8,13-16,24-25,30,32H,3,9-12H2,1-2H3.
What are the key properties of [3-(difluoromethyl)phenyl]-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylanilino]methanol?
[3-(difluoromethyl)phenyl]-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylanilino]methanol has a molecular weight of 469.53 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)phenyl]-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylanilino]methanol is sourced from PubChem (CID 138714541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).