N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C25H25F3N4O4 — CID 126688289

IUPACN-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1C1CCC(O)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H25F3N4O4/c26-25(27,28)16-3-1-2-15(12-16)23(35)30-24-29-20-13-18(31-10-11-36-14-22(31)34)6-9-21(20)32(24)17-4-7-19(33)8-5-17/h1-3,6,9,12-13,17,19,33H,4-5,7-8,10-11,14H2,(H,29,30,35)
InChIKeyWLVUTEAWDQMCNR-UHFFFAOYSA-N
MW502.49 g/mol
LogP4.15
Rot. Bonds4

About N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688289) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688289
Molecular FormulaC25H25F3N4O4
Molecular Weight502.49 g/mol
Exact Mass502.18
IUPAC NameN-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1C1CCC(O)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H25F3N4O4/c26-25(27,28)16-3-1-2-15(12-16)23(35)30-24-29-20-13-18(31-10-11-36-14-22(31)34)6-9-21(20)32(24)17-4-7-19(33)8-5-17/h1-3,6,9,12-13,17,19,33H,4-5,7-8,10-11,14H2,(H,29,30,35)
InChIKeyWLVUTEAWDQMCNR-UHFFFAOYSA-N
XLogP4.15
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688289) is N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1C1CCC(O)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is WLVUTEAWDQMCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c26-25(27,28)16-3-1-2-15(12-16)23(35)30-24-29-20-13-18(31-10-11-36-14-22(31)34)6-9-21(20)32(24)17-4-7-19(33)8-5-17/h1-3,6,9,12-13,17,19,33H,4-5,7-8,10-11,14H2,(H,29,30,35).
What are the key properties of N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 502.49 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).