N-[6-(3-fluorophenyl)-3-pyridinyl]-3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)benzamide

C28H26F4N4O4 — CID 86292060

IUPACN-[6-(3-fluorophenyl)-3-pyridinyl]-3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)benzamide
SMILESCC(C(=O)Nc1cc(C(=O)Nc2ccc(-c3cccc(F)c3)nc2)ccc1OC(F)(F)F)N1CC2CCC(C1)O2
InChIInChI=1S/C28H26F4N4O4/c1-16(36-14-21-7-8-22(15-36)39-21)26(37)35-24-12-18(5-10-25(24)40-28(30,31)32)27(38)34-20-6-9-23(33-13-20)17-3-2-4-19(29)11-17/h2-6,9-13,16,21-22H,7-8,14-15H2,1H3,(H,34,38)(H,35,37)
InChIKeyXTYSNFAOAGFDBE-UHFFFAOYSA-N
MW558.53 g/mol
LogP5.23
Rot. Bonds7

About N-[6-(3-fluorophenyl)-3-pyridinyl]-3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)benzamide

N-[6-(3-fluorophenyl)-3-pyridinyl]-3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)benzamide (PubChem CID 86292060) has the molecular formula C28H26F4N4O4 and a molecular weight of 558.53 g/mol. Its IUPAC name is N-[6-(3-fluorophenyl)-3-pyridinyl]-3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[6-(3-fluorophenyl)-3-pyridinyl]-3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)benzamide
PubChem CID86292060
Molecular FormulaC28H26F4N4O4
Molecular Weight558.53 g/mol
Exact Mass558.19
IUPAC NameN-[6-(3-fluorophenyl)-3-pyridinyl]-3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)benzamide
SMILESCC(C(=O)Nc1cc(C(=O)Nc2ccc(-c3cccc(F)c3)nc2)ccc1OC(F)(F)F)N1CC2CCC(C1)O2
InChIInChI=1S/C28H26F4N4O4/c1-16(36-14-21-7-8-22(15-36)39-21)26(37)35-24-12-18(5-10-25(24)40-28(30,31)32)27(38)34-20-6-9-23(33-13-20)17-3-2-4-19(29)11-17/h2-6,9-13,16,21-22H,7-8,14-15H2,1H3,(H,34,38)(H,35,37)
InChIKeyXTYSNFAOAGFDBE-UHFFFAOYSA-N
XLogP5.23
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.53
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3-fluorophenyl)-3-pyridinyl]-3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[6-(3-fluorophenyl)-3-pyridinyl]-3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)benzamide (CID 86292060) is N-[6-(3-fluorophenyl)-3-pyridinyl]-3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[6-(3-fluorophenyl)-3-pyridinyl]-3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[6-(3-fluorophenyl)-3-pyridinyl]-3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)benzamide is CC(C(=O)Nc1cc(C(=O)Nc2ccc(-c3cccc(F)c3)nc2)ccc1OC(F)(F)F)N1CC2CCC(C1)O2.
What is the InChIKey of N-[6-(3-fluorophenyl)-3-pyridinyl]-3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)benzamide?
The InChIKey is XTYSNFAOAGFDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4O4/c1-16(36-14-21-7-8-22(15-36)39-21)26(37)35-24-12-18(5-10-25(24)40-28(30,31)32)27(38)34-20-6-9-23(33-13-20)17-3-2-4-19(29)11-17/h2-6,9-13,16,21-22H,7-8,14-15H2,1H3,(H,34,38)(H,35,37).
What are the key properties of N-[6-(3-fluorophenyl)-3-pyridinyl]-3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)benzamide?
N-[6-(3-fluorophenyl)-3-pyridinyl]-3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)benzamide has a molecular weight of 558.53 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-fluorophenyl)-3-pyridinyl]-3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 86292060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).