3-(difluoromethyl)-N-[1-[(2S)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide

C23H24F2N4O4 — CID 126688270

IUPAC3-(difluoromethyl)-N-[1-[(2S)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESC[C@@H](CCO)n1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCOCC3=O)ccc21
InChIInChI=1S/C23H24F2N4O4/c1-14(7-9-30)29-19-6-5-17(28-8-10-33-13-20(28)31)12-18(19)26-23(29)27-22(32)16-4-2-3-15(11-16)21(24)25/h2-6,11-12,14,21,30H,7-10,13H2,1H3,(H,26,27,32)/t14-/m0/s1
InChIKeyJYHMWJWOJPZMDJ-AWEZNQCLSA-N
MW458.47 g/mol
LogP3.53
Rot. Bonds7

About 3-(difluoromethyl)-N-[1-[(2S)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide

3-(difluoromethyl)-N-[1-[(2S)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (PubChem CID 126688270) has the molecular formula C23H24F2N4O4 and a molecular weight of 458.47 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-[(2S)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-[(2S)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
PubChem CID126688270
Molecular FormulaC23H24F2N4O4
Molecular Weight458.47 g/mol
Exact Mass458.18
IUPAC Name3-(difluoromethyl)-N-[1-[(2S)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESC[C@@H](CCO)n1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCOCC3=O)ccc21
InChIInChI=1S/C23H24F2N4O4/c1-14(7-9-30)29-19-6-5-17(28-8-10-33-13-20(28)31)12-18(19)26-23(29)27-22(32)16-4-2-3-15(11-16)21(24)25/h2-6,11-12,14,21,30H,7-10,13H2,1H3,(H,26,27,32)/t14-/m0/s1
InChIKeyJYHMWJWOJPZMDJ-AWEZNQCLSA-N
XLogP3.53
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-[(2S)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-[(2S)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (CID 126688270) is 3-(difluoromethyl)-N-[1-[(2S)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-[(2S)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-[(2S)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is C[C@@H](CCO)n1c(NC(=O)c2cccc(C(F)F)c2)nc2cc(N3CCOCC3=O)ccc21.
What is the InChIKey of 3-(difluoromethyl)-N-[1-[(2S)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The InChIKey is JYHMWJWOJPZMDJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24F2N4O4/c1-14(7-9-30)29-19-6-5-17(28-8-10-33-13-20(28)31)12-18(19)26-23(29)27-22(32)16-4-2-3-15(11-16)21(24)25/h2-6,11-12,14,21,30H,7-10,13H2,1H3,(H,26,27,32)/t14-/m0/s1.
What are the key properties of 3-(difluoromethyl)-N-[1-[(2S)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-[(2S)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide has a molecular weight of 458.47 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-[(2S)-4-hydroxybutan-2-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126688270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).