N-[2-(4-methylcyclohexyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C27H29F3N4O3 — CID 155448799

IUPACN-[2-(4-methylcyclohexyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC1CCC(N2Cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(N4C[C@@H]5C[C@H]4CO5)cc3C2=O)CC1
InChIInChI=1S/C27H29F3N4O3/c1-15-5-7-17(8-6-15)34-12-16-9-22(32-25(35)21-3-2-4-24(31-21)27(28,29)30)23(11-20(16)26(34)36)33-13-19-10-18(33)14-37-19/h2-4,9,11,15,17-19H,5-8,10,12-14H2,1H3,(H,32,35)/t15?,17?,18-,19-/m0/s1
InChIKeyXQIHBATYZOIXDM-FYOYPEGLSA-N
MW514.55 g/mol
LogP4.86
Rot. Bonds4

About N-[2-(4-methylcyclohexyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-(4-methylcyclohexyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 155448799) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is N-[2-(4-methylcyclohexyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylcyclohexyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID155448799
Molecular FormulaC27H29F3N4O3
Molecular Weight514.55 g/mol
Exact Mass514.22
IUPAC NameN-[2-(4-methylcyclohexyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC1CCC(N2Cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(N4C[C@@H]5C[C@H]4CO5)cc3C2=O)CC1
InChIInChI=1S/C27H29F3N4O3/c1-15-5-7-17(8-6-15)34-12-16-9-22(32-25(35)21-3-2-4-24(31-21)27(28,29)30)23(11-20(16)26(34)36)33-13-19-10-18(33)14-37-19/h2-4,9,11,15,17-19H,5-8,10,12-14H2,1H3,(H,32,35)/t15?,17?,18-,19-/m0/s1
InChIKeyXQIHBATYZOIXDM-FYOYPEGLSA-N
XLogP4.86
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylcyclohexyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-(4-methylcyclohexyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 155448799) is N-[2-(4-methylcyclohexyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-(4-methylcyclohexyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-(4-methylcyclohexyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC1CCC(N2Cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(N4C[C@@H]5C[C@H]4CO5)cc3C2=O)CC1.
What is the InChIKey of N-[2-(4-methylcyclohexyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is XQIHBATYZOIXDM-FYOYPEGLSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-15-5-7-17(8-6-15)34-12-16-9-22(32-25(35)21-3-2-4-24(31-21)27(28,29)30)23(11-20(16)26(34)36)33-13-19-10-18(33)14-37-19/h2-4,9,11,15,17-19H,5-8,10,12-14H2,1H3,(H,32,35)/t15?,17?,18-,19-/m0/s1.
What are the key properties of N-[2-(4-methylcyclohexyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-(4-methylcyclohexyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 514.55 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylcyclohexyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155448799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).