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

C26H28F2N4O4 — CID 126688444

IUPAC3-(difluoromethyl)-N-[1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1[C@H]1CCCC[C@@H]1CO)c1cccc(C(F)F)c1
InChIInChI=1S/C26H28F2N4O4/c27-24(28)16-5-3-6-17(12-16)25(35)30-26-29-20-13-19(31-10-11-36-15-23(31)34)8-9-22(20)32(26)21-7-2-1-4-18(21)14-33/h3,5-6,8-9,12-13,18,21,24,33H,1-2,4,7,10-11,14-15H2,(H,29,30,35)/t18-,21+/m1/s1
InChIKeyBBMGMJBNPMDYQS-NQIIRXRSSA-N
MW498.53 g/mol
LogP4.31
Rot. Bonds6

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

3-(difluoromethyl)-N-[1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (PubChem CID 126688444) has the molecular formula C26H28F2N4O4 and a molecular weight of 498.53 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
PubChem CID126688444
Molecular FormulaC26H28F2N4O4
Molecular Weight498.53 g/mol
Exact Mass498.21
IUPAC Name3-(difluoromethyl)-N-[1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1[C@H]1CCCC[C@@H]1CO)c1cccc(C(F)F)c1
InChIInChI=1S/C26H28F2N4O4/c27-24(28)16-5-3-6-17(12-16)25(35)30-26-29-20-13-19(31-10-11-36-15-23(31)34)8-9-22(20)32(26)21-7-2-1-4-18(21)14-33/h3,5-6,8-9,12-13,18,21,24,33H,1-2,4,7,10-11,14-15H2,(H,29,30,35)/t18-,21+/m1/s1
InChIKeyBBMGMJBNPMDYQS-NQIIRXRSSA-N
XLogP4.31
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 54.31
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-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (CID 126688444) is 3-(difluoromethyl)-N-[1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1[C@H]1CCCC[C@@H]1CO)c1cccc(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-N-[1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The InChIKey is BBMGMJBNPMDYQS-NQIIRXRSSA-N. The full InChI is InChI=1S/C26H28F2N4O4/c27-24(28)16-5-3-6-17(12-16)25(35)30-26-29-20-13-19(31-10-11-36-15-23(31)34)8-9-22(20)32(26)21-7-2-1-4-18(21)14-33/h3,5-6,8-9,12-13,18,21,24,33H,1-2,4,7,10-11,14-15H2,(H,29,30,35)/t18-,21+/m1/s1.
What are the key properties of 3-(difluoromethyl)-N-[1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide has a molecular weight of 498.53 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126688444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).