2-(3-methylpiperidin-1-yl)-N-[1-[(2-nitrophenyl)carbamoyl]indol-5-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C26H23F3N6O5 — CID 57485443

IUPAC2-(3-methylpiperidin-1-yl)-N-[1-[(2-nitrophenyl)carbamoyl]indol-5-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc4c(ccn4C(=O)Nc4ccccc4[N+](=O)[O-])c3)o2)C1
InChIInChI=1S/C26H23F3N6O5/c1-15-5-4-11-33(14-15)25-32-22(26(27,28)29)21(40-25)23(36)30-17-8-9-19-16(13-17)10-12-34(19)24(37)31-18-6-2-3-7-20(18)35(38)39/h2-3,6-10,12-13,15H,4-5,11,14H2,1H3,(H,30,36)(H,31,37)
InChIKeyJLDNASQJOIDAJA-UHFFFAOYSA-N
MW556.50 g/mol
LogP6.13
Rot. Bonds5

About 2-(3-methylpiperidin-1-yl)-N-[1-[(2-nitrophenyl)carbamoyl]indol-5-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

2-(3-methylpiperidin-1-yl)-N-[1-[(2-nitrophenyl)carbamoyl]indol-5-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 57485443) has the molecular formula C26H23F3N6O5 and a molecular weight of 556.50 g/mol. Its IUPAC name is 2-(3-methylpiperidin-1-yl)-N-[1-[(2-nitrophenyl)carbamoyl]indol-5-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-(3-methylpiperidin-1-yl)-N-[1-[(2-nitrophenyl)carbamoyl]indol-5-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID57485443
Molecular FormulaC26H23F3N6O5
Molecular Weight556.50 g/mol
Exact Mass556.17
IUPAC Name2-(3-methylpiperidin-1-yl)-N-[1-[(2-nitrophenyl)carbamoyl]indol-5-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc4c(ccn4C(=O)Nc4ccccc4[N+](=O)[O-])c3)o2)C1
InChIInChI=1S/C26H23F3N6O5/c1-15-5-4-11-33(14-15)25-32-22(26(27,28)29)21(40-25)23(36)30-17-8-9-19-16(13-17)10-12-34(19)24(37)31-18-6-2-3-7-20(18)35(38)39/h2-3,6-10,12-13,15H,4-5,11,14H2,1H3,(H,30,36)(H,31,37)
InChIKeyJLDNASQJOIDAJA-UHFFFAOYSA-N
XLogP6.13
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.50
LogP ≤ 56.13
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperidin-1-yl)-N-[1-[(2-nitrophenyl)carbamoyl]indol-5-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-(3-methylpiperidin-1-yl)-N-[1-[(2-nitrophenyl)carbamoyl]indol-5-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 57485443) is 2-(3-methylpiperidin-1-yl)-N-[1-[(2-nitrophenyl)carbamoyl]indol-5-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2-(3-methylpiperidin-1-yl)-N-[1-[(2-nitrophenyl)carbamoyl]indol-5-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-(3-methylpiperidin-1-yl)-N-[1-[(2-nitrophenyl)carbamoyl]indol-5-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc4c(ccn4C(=O)Nc4ccccc4[N+](=O)[O-])c3)o2)C1.
What is the InChIKey of 2-(3-methylpiperidin-1-yl)-N-[1-[(2-nitrophenyl)carbamoyl]indol-5-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is JLDNASQJOIDAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O5/c1-15-5-4-11-33(14-15)25-32-22(26(27,28)29)21(40-25)23(36)30-17-8-9-19-16(13-17)10-12-34(19)24(37)31-18-6-2-3-7-20(18)35(38)39/h2-3,6-10,12-13,15H,4-5,11,14H2,1H3,(H,30,36)(H,31,37).
What are the key properties of 2-(3-methylpiperidin-1-yl)-N-[1-[(2-nitrophenyl)carbamoyl]indol-5-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
2-(3-methylpiperidin-1-yl)-N-[1-[(2-nitrophenyl)carbamoyl]indol-5-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 556.50 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperidin-1-yl)-N-[1-[(2-nitrophenyl)carbamoyl]indol-5-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 57485443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).