5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-N-(2-nitrophenyl)indole-1-carboxamide

C27H24F3N5O5 — CID 58429107

IUPAC5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-N-(2-nitrophenyl)indole-1-carboxamide
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc4c(ccn4C(=O)Nc4ccccc4[N+](=O)[O-])c3)o2)C1
InChIInChI=1S/C27H24F3N5O5/c1-16-5-4-11-33(15-16)26-32-24(27(28,29)30)23(40-26)22(36)14-17-8-9-20-18(13-17)10-12-34(20)25(37)31-19-6-2-3-7-21(19)35(38)39/h2-3,6-10,12-13,16H,4-5,11,14-15H2,1H3,(H,31,37)
InChIKeyHODMHSKVMOQMPX-UHFFFAOYSA-N
MW555.51 g/mol
LogP6.30
Rot. Bonds6

About 5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-N-(2-nitrophenyl)indole-1-carboxamide

5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-N-(2-nitrophenyl)indole-1-carboxamide (PubChem CID 58429107) has the molecular formula C27H24F3N5O5 and a molecular weight of 555.51 g/mol. Its IUPAC name is 5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-N-(2-nitrophenyl)indole-1-carboxamide.

Molecular Properties

Compound Name5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-N-(2-nitrophenyl)indole-1-carboxamide
PubChem CID58429107
Molecular FormulaC27H24F3N5O5
Molecular Weight555.51 g/mol
Exact Mass555.17
IUPAC Name5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-N-(2-nitrophenyl)indole-1-carboxamide
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc4c(ccn4C(=O)Nc4ccccc4[N+](=O)[O-])c3)o2)C1
InChIInChI=1S/C27H24F3N5O5/c1-16-5-4-11-33(15-16)26-32-24(27(28,29)30)23(40-26)22(36)14-17-8-9-20-18(13-17)10-12-34(20)25(37)31-19-6-2-3-7-21(19)35(38)39/h2-3,6-10,12-13,16H,4-5,11,14-15H2,1H3,(H,31,37)
InChIKeyHODMHSKVMOQMPX-UHFFFAOYSA-N
XLogP6.30
TPSA123.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.51
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(3-methyl-1-piperidinyl)-4-(trifluoromethyl)-5-oxazoly]carbonylamino]-N-(2-nitrophenyl)-1H-indole-1-carboxamide
CID 57485443
1-[2-(3-Methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
CID 58428710
5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-N-phenylindazole-1-carboxamide
CID 58428942
2-(1H-indol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428950
2-(1-Benzylsulfonylindol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428995
3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 58429013
N-(2,6-dichlorophenyl)-5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]indole-1-carboxamide
CID 58429133
N-(2-fluorophenyl)-3-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]indol-1-yl]propanamide
CID 58429187
2-[2-(2-Methoxyethyl)indazol-5-yl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58429192
N-(2-fluorophenyl)prop-2-enamide;2-(1H-indol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 123704524
4-(1H-indol-3-yl)-3-methyl-1-[2-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3-oxazol-5-yl]butan-1-one
CID 157347745
3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one
CID 158321829

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-N-(2-nitrophenyl)indole-1-carboxamide?
The IUPAC name of 5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-N-(2-nitrophenyl)indole-1-carboxamide (CID 58429107) is 5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-N-(2-nitrophenyl)indole-1-carboxamide.
What is the SMILES notation for 5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-N-(2-nitrophenyl)indole-1-carboxamide?
The canonical SMILES for 5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-N-(2-nitrophenyl)indole-1-carboxamide is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc4c(ccn4C(=O)Nc4ccccc4[N+](=O)[O-])c3)o2)C1.
What is the InChIKey of 5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-N-(2-nitrophenyl)indole-1-carboxamide?
The InChIKey is HODMHSKVMOQMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O5/c1-16-5-4-11-33(15-16)26-32-24(27(28,29)30)23(40-26)22(36)14-17-8-9-20-18(13-17)10-12-34(20)25(37)31-19-6-2-3-7-21(19)35(38)39/h2-3,6-10,12-13,16H,4-5,11,14-15H2,1H3,(H,31,37).
What are the key properties of 5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-N-(2-nitrophenyl)indole-1-carboxamide?
5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-N-(2-nitrophenyl)indole-1-carboxamide has a molecular weight of 555.51 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-N-(2-nitrophenyl)indole-1-carboxamide is sourced from PubChem (CID 58429107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).