[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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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).