N-[15-cyclopropyl-3-oxo-6-[3-(trifluoromethoxy)propyl]-12-oxa-2,6,7-triazatricyclo[11.4.0.04,8]heptadeca-1(13),4,7,14,16-pentaen-5-yl]-2-methylsulfonylacetamide

C23H27F3N4O6S — CID 155115519

IUPACN-[15-cyclopropyl-3-oxo-6-[3-(trifluoromethoxy)propyl]-12-oxa-2,6,7-triazatricyclo[11.4.0.04,8]heptadeca-1(13),4,7,14,16-pentaen-5-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1CCCOC(F)(F)F)CCCOc1cc(C3CC3)ccc1NC2=O
InChIInChI=1S/C23H27F3N4O6S/c1-37(33,34)13-19(31)28-21-20-17(29-30(21)9-3-11-36-23(24,25)26)4-2-10-35-18-12-15(14-5-6-14)7-8-16(18)27-22(20)32/h7-8,12,14H,2-6,9-11,13H2,1H3,(H,27,32)(H,28,31)
InChIKeyMMAOSHKIGFXFQK-UHFFFAOYSA-N
MW544.55 g/mol
LogP3.25
Rot. Bonds8

About N-[15-cyclopropyl-3-oxo-6-[3-(trifluoromethoxy)propyl]-12-oxa-2,6,7-triazatricyclo[11.4.0.04,8]heptadeca-1(13),4,7,14,16-pentaen-5-yl]-2-methylsulfonylacetamide

N-[15-cyclopropyl-3-oxo-6-[3-(trifluoromethoxy)propyl]-12-oxa-2,6,7-triazatricyclo[11.4.0.04,8]heptadeca-1(13),4,7,14,16-pentaen-5-yl]-2-methylsulfonylacetamide (PubChem CID 155115519) has the molecular formula C23H27F3N4O6S and a molecular weight of 544.55 g/mol. Its IUPAC name is N-[15-cyclopropyl-3-oxo-6-[3-(trifluoromethoxy)propyl]-12-oxa-2,6,7-triazatricyclo[11.4.0.04,8]heptadeca-1(13),4,7,14,16-pentaen-5-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[15-cyclopropyl-3-oxo-6-[3-(trifluoromethoxy)propyl]-12-oxa-2,6,7-triazatricyclo[11.4.0.04,8]heptadeca-1(13),4,7,14,16-pentaen-5-yl]-2-methylsulfonylacetamide
PubChem CID155115519
Molecular FormulaC23H27F3N4O6S
Molecular Weight544.55 g/mol
Exact Mass544.16
IUPAC NameN-[15-cyclopropyl-3-oxo-6-[3-(trifluoromethoxy)propyl]-12-oxa-2,6,7-triazatricyclo[11.4.0.04,8]heptadeca-1(13),4,7,14,16-pentaen-5-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)CC(=O)Nc1c2c(nn1CCCOC(F)(F)F)CCCOc1cc(C3CC3)ccc1NC2=O
InChIInChI=1S/C23H27F3N4O6S/c1-37(33,34)13-19(31)28-21-20-17(29-30(21)9-3-11-36-23(24,25)26)4-2-10-35-18-12-15(14-5-6-14)7-8-16(18)27-22(20)32/h7-8,12,14H,2-6,9-11,13H2,1H3,(H,27,32)(H,28,31)
InChIKeyMMAOSHKIGFXFQK-UHFFFAOYSA-N
XLogP3.25
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.55
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[15-cyclopropyl-3-oxo-6-[3-(trifluoromethoxy)propyl]-12-oxa-2,6,7-triazatricyclo[11.4.0.04,8]heptadeca-1(13),4,7,14,16-pentaen-5-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[15-cyclopropyl-3-oxo-6-[3-(trifluoromethoxy)propyl]-12-oxa-2,6,7-triazatricyclo[11.4.0.04,8]heptadeca-1(13),4,7,14,16-pentaen-5-yl]-2-methylsulfonylacetamide (CID 155115519) is N-[15-cyclopropyl-3-oxo-6-[3-(trifluoromethoxy)propyl]-12-oxa-2,6,7-triazatricyclo[11.4.0.04,8]heptadeca-1(13),4,7,14,16-pentaen-5-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[15-cyclopropyl-3-oxo-6-[3-(trifluoromethoxy)propyl]-12-oxa-2,6,7-triazatricyclo[11.4.0.04,8]heptadeca-1(13),4,7,14,16-pentaen-5-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[15-cyclopropyl-3-oxo-6-[3-(trifluoromethoxy)propyl]-12-oxa-2,6,7-triazatricyclo[11.4.0.04,8]heptadeca-1(13),4,7,14,16-pentaen-5-yl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)Nc1c2c(nn1CCCOC(F)(F)F)CCCOc1cc(C3CC3)ccc1NC2=O.
What is the InChIKey of N-[15-cyclopropyl-3-oxo-6-[3-(trifluoromethoxy)propyl]-12-oxa-2,6,7-triazatricyclo[11.4.0.04,8]heptadeca-1(13),4,7,14,16-pentaen-5-yl]-2-methylsulfonylacetamide?
The InChIKey is MMAOSHKIGFXFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O6S/c1-37(33,34)13-19(31)28-21-20-17(29-30(21)9-3-11-36-23(24,25)26)4-2-10-35-18-12-15(14-5-6-14)7-8-16(18)27-22(20)32/h7-8,12,14H,2-6,9-11,13H2,1H3,(H,27,32)(H,28,31).
What are the key properties of N-[15-cyclopropyl-3-oxo-6-[3-(trifluoromethoxy)propyl]-12-oxa-2,6,7-triazatricyclo[11.4.0.04,8]heptadeca-1(13),4,7,14,16-pentaen-5-yl]-2-methylsulfonylacetamide?
N-[15-cyclopropyl-3-oxo-6-[3-(trifluoromethoxy)propyl]-12-oxa-2,6,7-triazatricyclo[11.4.0.04,8]heptadeca-1(13),4,7,14,16-pentaen-5-yl]-2-methylsulfonylacetamide has a molecular weight of 544.55 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[15-cyclopropyl-3-oxo-6-[3-(trifluoromethoxy)propyl]-12-oxa-2,6,7-triazatricyclo[11.4.0.04,8]heptadeca-1(13),4,7,14,16-pentaen-5-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 155115519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).