3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide

C25H30Cl2FN3O3 — CID 72575733

IUPAC3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide
SMILESCN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C1CN(C(=O)NCCCO)CC1c1ccc(F)cc1
InChIInChI=1S/C25H30Cl2FN3O3/c1-25(2,17-11-18(26)13-19(27)12-17)23(33)30(3)22-15-31(24(34)29-9-4-10-32)14-21(22)16-5-7-20(28)8-6-16/h5-8,11-13,21-22,32H,4,9-10,14-15H2,1-3H3,(H,29,34)
InChIKeyDXIITERAFPHIRE-UHFFFAOYSA-N
MW510.44 g/mol
LogP4.43
Rot. Bonds7

About 3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide

3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide (PubChem CID 72575733) has the molecular formula C25H30Cl2FN3O3 and a molecular weight of 510.44 g/mol. Its IUPAC name is 3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide
PubChem CID72575733
Molecular FormulaC25H30Cl2FN3O3
Molecular Weight510.44 g/mol
Exact Mass509.16
IUPAC Name3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide
SMILESCN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C1CN(C(=O)NCCCO)CC1c1ccc(F)cc1
InChIInChI=1S/C25H30Cl2FN3O3/c1-25(2,17-11-18(26)13-19(27)12-17)23(33)30(3)22-15-31(24(34)29-9-4-10-32)14-21(22)16-5-7-20(28)8-6-16/h5-8,11-13,21-22,32H,4,9-10,14-15H2,1-3H3,(H,29,34)
InChIKeyDXIITERAFPHIRE-UHFFFAOYSA-N
XLogP4.43
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide?
The IUPAC name of 3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide (CID 72575733) is 3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide is CN(C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1)C1CN(C(=O)NCCCO)CC1c1ccc(F)cc1.
What is the InChIKey of 3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide?
The InChIKey is DXIITERAFPHIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2FN3O3/c1-25(2,17-11-18(26)13-19(27)12-17)23(33)30(3)22-15-31(24(34)29-9-4-10-32)14-21(22)16-5-7-20(28)8-6-16/h5-8,11-13,21-22,32H,4,9-10,14-15H2,1-3H3,(H,29,34).
What are the key properties of 3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide?
3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide has a molecular weight of 510.44 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 72575733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).