1-(3,4-dichlorophenyl)-2-oxo-N-[(2R)-2-[4-(1-propan-2-yloxypropan-2-yl)triazol-1-yl]propyl]pyrrolidine-3-carboxamide

C22H29Cl2N5O3 — CID 167764875

IUPAC1-(3,4-dichlorophenyl)-2-oxo-N-[(2R)-2-[4-(1-propan-2-yloxypropan-2-yl)triazol-1-yl]propyl]pyrrolidine-3-carboxamide
SMILESCC(C)OCC(C)c1cn([C@H](C)CNC(=O)C2CCN(c3ccc(Cl)c(Cl)c3)C2=O)nn1
InChIInChI=1S/C22H29Cl2N5O3/c1-13(2)32-12-14(3)20-11-29(27-26-20)15(4)10-25-21(30)17-7-8-28(22(17)31)16-5-6-18(23)19(24)9-16/h5-6,9,11,13-15,17H,7-8,10,12H2,1-4H3,(H,25,30)/t14?,15-,17?/m1/s1
InChIKeyVOKYVWCQACKNSX-ISXOHVOVSA-N
MW482.41 g/mol
LogP3.84
Rot. Bonds9

About 1-(3,4-dichlorophenyl)-2-oxo-N-[(2R)-2-[4-(1-propan-2-yloxypropan-2-yl)triazol-1-yl]propyl]pyrrolidine-3-carboxamide

1-(3,4-dichlorophenyl)-2-oxo-N-[(2R)-2-[4-(1-propan-2-yloxypropan-2-yl)triazol-1-yl]propyl]pyrrolidine-3-carboxamide (PubChem CID 167764875) has the molecular formula C22H29Cl2N5O3 and a molecular weight of 482.41 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-oxo-N-[(2R)-2-[4-(1-propan-2-yloxypropan-2-yl)triazol-1-yl]propyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-oxo-N-[(2R)-2-[4-(1-propan-2-yloxypropan-2-yl)triazol-1-yl]propyl]pyrrolidine-3-carboxamide
PubChem CID167764875
Molecular FormulaC22H29Cl2N5O3
Molecular Weight482.41 g/mol
Exact Mass481.16
IUPAC Name1-(3,4-dichlorophenyl)-2-oxo-N-[(2R)-2-[4-(1-propan-2-yloxypropan-2-yl)triazol-1-yl]propyl]pyrrolidine-3-carboxamide
SMILESCC(C)OCC(C)c1cn([C@H](C)CNC(=O)C2CCN(c3ccc(Cl)c(Cl)c3)C2=O)nn1
InChIInChI=1S/C22H29Cl2N5O3/c1-13(2)32-12-14(3)20-11-29(27-26-20)15(4)10-25-21(30)17-7-8-28(22(17)31)16-5-6-18(23)19(24)9-16/h5-6,9,11,13-15,17H,7-8,10,12H2,1-4H3,(H,25,30)/t14?,15-,17?/m1/s1
InChIKeyVOKYVWCQACKNSX-ISXOHVOVSA-N
XLogP3.84
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-oxo-N-[(2R)-2-[4-(1-propan-2-yloxypropan-2-yl)triazol-1-yl]propyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-oxo-N-[(2R)-2-[4-(1-propan-2-yloxypropan-2-yl)triazol-1-yl]propyl]pyrrolidine-3-carboxamide (CID 167764875) is 1-(3,4-dichlorophenyl)-2-oxo-N-[(2R)-2-[4-(1-propan-2-yloxypropan-2-yl)triazol-1-yl]propyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-oxo-N-[(2R)-2-[4-(1-propan-2-yloxypropan-2-yl)triazol-1-yl]propyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-oxo-N-[(2R)-2-[4-(1-propan-2-yloxypropan-2-yl)triazol-1-yl]propyl]pyrrolidine-3-carboxamide is CC(C)OCC(C)c1cn([C@H](C)CNC(=O)C2CCN(c3ccc(Cl)c(Cl)c3)C2=O)nn1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-oxo-N-[(2R)-2-[4-(1-propan-2-yloxypropan-2-yl)triazol-1-yl]propyl]pyrrolidine-3-carboxamide?
The InChIKey is VOKYVWCQACKNSX-ISXOHVOVSA-N. The full InChI is InChI=1S/C22H29Cl2N5O3/c1-13(2)32-12-14(3)20-11-29(27-26-20)15(4)10-25-21(30)17-7-8-28(22(17)31)16-5-6-18(23)19(24)9-16/h5-6,9,11,13-15,17H,7-8,10,12H2,1-4H3,(H,25,30)/t14?,15-,17?/m1/s1.
What are the key properties of 1-(3,4-dichlorophenyl)-2-oxo-N-[(2R)-2-[4-(1-propan-2-yloxypropan-2-yl)triazol-1-yl]propyl]pyrrolidine-3-carboxamide?
1-(3,4-dichlorophenyl)-2-oxo-N-[(2R)-2-[4-(1-propan-2-yloxypropan-2-yl)triazol-1-yl]propyl]pyrrolidine-3-carboxamide has a molecular weight of 482.41 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-oxo-N-[(2R)-2-[4-(1-propan-2-yloxypropan-2-yl)triazol-1-yl]propyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 167764875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).