N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide

C25H26Cl3N5O3 — CID 23567584

IUPACN-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
SMILESO=C(NCC(CCN1CCC(NC(=O)c2ccno2)C1)c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H26Cl3N5O3/c26-18-3-1-16(2-4-18)17(14-29-25(35)32-22-12-19(27)11-20(28)13-22)6-9-33-10-7-21(15-33)31-24(34)23-5-8-30-36-23/h1-5,8,11-13,17,21H,6-7,9-10,14-15H2,(H,31,34)(H2,29,32,35)
InChIKeyGHOGBBVOWWAXFI-UHFFFAOYSA-N
MW550.87 g/mol
LogP5.43
Rot. Bonds9

About N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide

N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide (PubChem CID 23567584) has the molecular formula C25H26Cl3N5O3 and a molecular weight of 550.87 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
PubChem CID23567584
Molecular FormulaC25H26Cl3N5O3
Molecular Weight550.87 g/mol
Exact Mass549.11
IUPAC NameN-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
SMILESO=C(NCC(CCN1CCC(NC(=O)c2ccno2)C1)c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H26Cl3N5O3/c26-18-3-1-16(2-4-18)17(14-29-25(35)32-22-12-19(27)11-20(28)13-22)6-9-33-10-7-21(15-33)31-24(34)23-5-8-30-36-23/h1-5,8,11-13,17,21H,6-7,9-10,14-15H2,(H,31,34)(H2,29,32,35)
InChIKeyGHOGBBVOWWAXFI-UHFFFAOYSA-N
XLogP5.43
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.87
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide (CID 23567584) is N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide is O=C(NCC(CCN1CCC(NC(=O)c2ccno2)C1)c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is GHOGBBVOWWAXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl3N5O3/c26-18-3-1-16(2-4-18)17(14-29-25(35)32-22-12-19(27)11-20(28)13-22)6-9-33-10-7-21(15-33)31-24(34)23-5-8-30-36-23/h1-5,8,11-13,17,21H,6-7,9-10,14-15H2,(H,31,34)(H2,29,32,35).
What are the key properties of N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide?
N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 550.87 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 23567584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).