N-ethyl-4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxamide

C27H29F3N6O4 — CID 126688382

IUPACN-ethyl-4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1
InChIInChI=1S/C27H29F3N6O4/c1-2-31-26(39)34-10-8-19(9-11-34)36-22-7-6-20(35-12-13-40-16-23(35)37)15-21(22)32-25(36)33-24(38)17-4-3-5-18(14-17)27(28,29)30/h3-7,14-15,19H,2,8-13,16H2,1H3,(H,31,39)(H,32,33,38)
InChIKeyGSZXDLLMBKQZLX-UHFFFAOYSA-N
MW558.56 g/mol
LogP4.04
Rot. Bonds5

About N-ethyl-4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxamide

N-ethyl-4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxamide (PubChem CID 126688382) has the molecular formula C27H29F3N6O4 and a molecular weight of 558.56 g/mol. Its IUPAC name is N-ethyl-4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxamide
PubChem CID126688382
Molecular FormulaC27H29F3N6O4
Molecular Weight558.56 g/mol
Exact Mass558.22
IUPAC NameN-ethyl-4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1
InChIInChI=1S/C27H29F3N6O4/c1-2-31-26(39)34-10-8-19(9-11-34)36-22-7-6-20(35-12-13-40-16-23(35)37)15-21(22)32-25(36)33-24(38)17-4-3-5-18(14-17)27(28,29)30/h3-7,14-15,19H,2,8-13,16H2,1H3,(H,31,39)(H,32,33,38)
InChIKeyGSZXDLLMBKQZLX-UHFFFAOYSA-N
XLogP4.04
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxamide?
The IUPAC name of N-ethyl-4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxamide (CID 126688382) is N-ethyl-4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxamide?
The canonical SMILES for N-ethyl-4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxamide is CCNC(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1.
What is the InChIKey of N-ethyl-4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxamide?
The InChIKey is GSZXDLLMBKQZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O4/c1-2-31-26(39)34-10-8-19(9-11-34)36-22-7-6-20(35-12-13-40-16-23(35)37)15-21(22)32-25(36)33-24(38)17-4-3-5-18(14-17)27(28,29)30/h3-7,14-15,19H,2,8-13,16H2,1H3,(H,31,39)(H,32,33,38).
What are the key properties of N-ethyl-4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxamide?
N-ethyl-4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxamide has a molecular weight of 558.56 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[5-(3-oxomorpholin-4-yl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 126688382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).