N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide

C24H23F4N5O4 — CID 4987892

IUPACN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide
SMILESO=C(NC1(C(=O)NCCc2c[nH]c3ccc(F)cc23)CCNCC1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C24H23F4N5O4/c25-17-1-2-20-19(12-17)14(13-31-20)3-6-30-22(35)23(4-7-29-8-5-23)32-21(34)15-9-16(24(26,27)28)11-18(10-15)33(36)37/h1-2,9-13,29,31H,3-8H2,(H,30,35)(H,32,34)
InChIKeyZIMWHDSSRIZSFA-UHFFFAOYSA-N
MW521.47 g/mol
LogP3.44
Rot. Bonds7

About N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide

N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide (PubChem CID 4987892) has the molecular formula C24H23F4N5O4 and a molecular weight of 521.47 g/mol. Its IUPAC name is N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide
PubChem CID4987892
Molecular FormulaC24H23F4N5O4
Molecular Weight521.47 g/mol
Exact Mass521.17
IUPAC NameN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide
SMILESO=C(NC1(C(=O)NCCc2c[nH]c3ccc(F)cc23)CCNCC1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C24H23F4N5O4/c25-17-1-2-20-19(12-17)14(13-31-20)3-6-30-22(35)23(4-7-29-8-5-23)32-21(34)15-9-16(24(26,27)28)11-18(10-15)33(36)37/h1-2,9-13,29,31H,3-8H2,(H,30,35)(H,32,34)
InChIKeyZIMWHDSSRIZSFA-UHFFFAOYSA-N
XLogP3.44
TPSA129.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.47
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide?
The IUPAC name of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide (CID 4987892) is N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide is O=C(NC1(C(=O)NCCc2c[nH]c3ccc(F)cc23)CCNCC1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide?
The InChIKey is ZIMWHDSSRIZSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N5O4/c25-17-1-2-20-19(12-17)14(13-31-20)3-6-30-22(35)23(4-7-29-8-5-23)32-21(34)15-9-16(24(26,27)28)11-18(10-15)33(36)37/h1-2,9-13,29,31H,3-8H2,(H,30,35)(H,32,34).
What are the key properties of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide?
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide has a molecular weight of 521.47 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide is sourced from PubChem (CID 4987892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).