3-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]benzamide

C27H28F2N4O3 — CID 90461305

IUPAC3-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)c1
InChIInChI=1S/C27H28F2N4O3/c1-17-5-6-21(30-27(35)19-4-2-3-18(11-19)26(28)29)14-23(17)20-12-24(32-7-9-36-10-8-32)31-25(13-20)33-15-22(34)16-33/h2-6,11-14,22,26,34H,7-10,15-16H2,1H3,(H,30,35)
InChIKeyAQEDEXWKMRFNFJ-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.26
Rot. Bonds6

About 3-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]benzamide

3-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]benzamide (PubChem CID 90461305) has the molecular formula C27H28F2N4O3 and a molecular weight of 494.54 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]benzamide
PubChem CID90461305
Molecular FormulaC27H28F2N4O3
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name3-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)c1
InChIInChI=1S/C27H28F2N4O3/c1-17-5-6-21(30-27(35)19-4-2-3-18(11-19)26(28)29)14-23(17)20-12-24(32-7-9-36-10-8-32)31-25(13-20)33-15-22(34)16-33/h2-6,11-14,22,26,34H,7-10,15-16H2,1H3,(H,30,35)
InChIKeyAQEDEXWKMRFNFJ-UHFFFAOYSA-N
XLogP4.26
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]benzamide (CID 90461305) is 3-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]benzamide is Cc1ccc(NC(=O)c2cccc(C(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)c1.
What is the InChIKey of 3-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]benzamide?
The InChIKey is AQEDEXWKMRFNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O3/c1-17-5-6-21(30-27(35)19-4-2-3-18(11-19)26(28)29)14-23(17)20-12-24(32-7-9-36-10-8-32)31-25(13-20)33-15-22(34)16-33/h2-6,11-14,22,26,34H,7-10,15-16H2,1H3,(H,30,35).
What are the key properties of 3-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]benzamide?
3-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]benzamide has a molecular weight of 494.54 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]benzamide is sourced from PubChem (CID 90461305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).