N-(4-fluorophenyl)-4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide

C31H28FN5O5S2 — CID 23910286

IUPACN-(4-fluorophenyl)-4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)C1C(c2cccs2)C(C(=O)N2CCNCC2)N(C(=O)Nc2ccc(F)cc2)C1c1cccs1
InChIInChI=1S/C31H28FN5O5S2/c32-20-7-9-21(10-8-20)34-31(40)36-27(24-4-2-18-44-24)26(29(38)19-5-11-22(12-6-19)37(41)42)25(23-3-1-17-43-23)28(36)30(39)35-15-13-33-14-16-35/h1-12,17-18,25-28,33H,13-16H2,(H,34,40)
InChIKeyUVMWTECTQOHFII-UHFFFAOYSA-N
MW633.73 g/mol
LogP5.53
Rot. Bonds7

About N-(4-fluorophenyl)-4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide

N-(4-fluorophenyl)-4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide (PubChem CID 23910286) has the molecular formula C31H28FN5O5S2 and a molecular weight of 633.73 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide
PubChem CID23910286
Molecular FormulaC31H28FN5O5S2
Molecular Weight633.73 g/mol
Exact Mass633.15
IUPAC NameN-(4-fluorophenyl)-4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)C1C(c2cccs2)C(C(=O)N2CCNCC2)N(C(=O)Nc2ccc(F)cc2)C1c1cccs1
InChIInChI=1S/C31H28FN5O5S2/c32-20-7-9-21(10-8-20)34-31(40)36-27(24-4-2-18-44-24)26(29(38)19-5-11-22(12-6-19)37(41)42)25(23-3-1-17-43-23)28(36)30(39)35-15-13-33-14-16-35/h1-12,17-18,25-28,33H,13-16H2,(H,34,40)
InChIKeyUVMWTECTQOHFII-UHFFFAOYSA-N
XLogP5.53
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.73
LogP ≤ 55.53
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 N-(4-fluorophenyl)-4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide (CID 23910286) is N-(4-fluorophenyl)-4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide is O=C(c1ccc([N+](=O)[O-])cc1)C1C(c2cccs2)C(C(=O)N2CCNCC2)N(C(=O)Nc2ccc(F)cc2)C1c1cccs1.
What is the InChIKey of N-(4-fluorophenyl)-4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide?
The InChIKey is UVMWTECTQOHFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O5S2/c32-20-7-9-21(10-8-20)34-31(40)36-27(24-4-2-18-44-24)26(29(38)19-5-11-22(12-6-19)37(41)42)25(23-3-1-17-43-23)28(36)30(39)35-15-13-33-14-16-35/h1-12,17-18,25-28,33H,13-16H2,(H,34,40).
What are the key properties of N-(4-fluorophenyl)-4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide?
N-(4-fluorophenyl)-4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide has a molecular weight of 633.73 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 23910286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).