N-[6-chloro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide

C22H21ClF2N4O4 — CID 126688582

IUPACN-[6-chloro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)c(Cl)cc2n1CCCO)c1cccc(C(F)F)c1
InChIInChI=1S/C22H21ClF2N4O4/c23-15-10-18-16(11-17(15)28-6-8-33-12-19(28)31)26-22(29(18)5-2-7-30)27-21(32)14-4-1-3-13(9-14)20(24)25/h1,3-4,9-11,20,30H,2,5-8,12H2,(H,26,27,32)
InChIKeyFPQXIVYRFNZYBO-UHFFFAOYSA-N
MW478.88 g/mol
LogP3.63
Rot. Bonds7

About N-[6-chloro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide

N-[6-chloro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide (PubChem CID 126688582) has the molecular formula C22H21ClF2N4O4 and a molecular weight of 478.88 g/mol. Its IUPAC name is N-[6-chloro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-chloro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide
PubChem CID126688582
Molecular FormulaC22H21ClF2N4O4
Molecular Weight478.88 g/mol
Exact Mass478.12
IUPAC NameN-[6-chloro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)c(Cl)cc2n1CCCO)c1cccc(C(F)F)c1
InChIInChI=1S/C22H21ClF2N4O4/c23-15-10-18-16(11-17(15)28-6-8-33-12-19(28)31)26-22(29(18)5-2-7-30)27-21(32)14-4-1-3-13(9-14)20(24)25/h1,3-4,9-11,20,30H,2,5-8,12H2,(H,26,27,32)
InChIKeyFPQXIVYRFNZYBO-UHFFFAOYSA-N
XLogP3.63
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.88
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126688291
N-[6-cyano-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126688485
3-(difluoromethyl)-N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
CID 126688258
3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]benzamide
CID 126688276
3-(difluoromethyl)-N-[1-[1-(2-hydroxyethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
CID 126688629
N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylaminosulfanyl)benzamide
CID 156570642
N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]pyridine-3-carboxamide
CID 126688463
3-(difluoromethyl)-N-[5-(3-oxomorpholin-4-yl)-1-(thian-4-yl)benzimidazol-2-yl]benzamide
CID 156570692
N-[1-cyclohexyl-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide
CID 126720068
3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide;N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-methylsulfonylbenzamide;N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
CID 159708026
3-(difluoromethyl)-N-[1-(1-formylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
CID 126720214
3-(difluoromethyl)-N-[1-(4-methylsulfanylbutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;6-(difluoromethyl)-N-[1-(3-methylsulfanylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]pyridine-2-carboxamide;3-(difluoromethyl)-N-[1-(3-methylsulfinylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(3-methylsulfonylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
CID 158779959

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide?
The IUPAC name of N-[6-chloro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide (CID 126688582) is N-[6-chloro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide.
What is the SMILES notation for N-[6-chloro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide?
The canonical SMILES for N-[6-chloro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide is O=C(Nc1nc2cc(N3CCOCC3=O)c(Cl)cc2n1CCCO)c1cccc(C(F)F)c1.
What is the InChIKey of N-[6-chloro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide?
The InChIKey is FPQXIVYRFNZYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4O4/c23-15-10-18-16(11-17(15)28-6-8-33-12-19(28)31)26-22(29(18)5-2-7-30)27-21(32)14-4-1-3-13(9-14)20(24)25/h1,3-4,9-11,20,30H,2,5-8,12H2,(H,26,27,32).
What are the key properties of N-[6-chloro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide?
N-[6-chloro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide has a molecular weight of 478.88 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide is sourced from PubChem (CID 126688582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).