N-[2-(3,4-dichlorophenyl)-1-pyrrolidin-3-ylethyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxyacetamide

C25H26Cl2N4O3 — CID 70200815

IUPACN-[2-(3,4-dichlorophenyl)-1-pyrrolidin-3-ylethyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxyacetamide
SMILESCOc1ccc(-c2cnc(OCC(=O)NC(Cc3ccc(Cl)c(Cl)c3)C3CCNC3)nc2)cc1
InChIInChI=1S/C25H26Cl2N4O3/c1-33-20-5-3-17(4-6-20)19-13-29-25(30-14-19)34-15-24(32)31-23(18-8-9-28-12-18)11-16-2-7-21(26)22(27)10-16/h2-7,10,13-14,18,23,28H,8-9,11-12,15H2,1H3,(H,31,32)
InChIKeyFFILZONMZQZTLQ-UHFFFAOYSA-N
MW501.41 g/mol
LogP4.17
Rot. Bonds9

About N-[2-(3,4-dichlorophenyl)-1-pyrrolidin-3-ylethyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxyacetamide

N-[2-(3,4-dichlorophenyl)-1-pyrrolidin-3-ylethyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxyacetamide (PubChem CID 70200815) has the molecular formula C25H26Cl2N4O3 and a molecular weight of 501.41 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-1-pyrrolidin-3-ylethyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxyacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-1-pyrrolidin-3-ylethyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxyacetamide
PubChem CID70200815
Molecular FormulaC25H26Cl2N4O3
Molecular Weight501.41 g/mol
Exact Mass500.14
IUPAC NameN-[2-(3,4-dichlorophenyl)-1-pyrrolidin-3-ylethyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxyacetamide
SMILESCOc1ccc(-c2cnc(OCC(=O)NC(Cc3ccc(Cl)c(Cl)c3)C3CCNC3)nc2)cc1
InChIInChI=1S/C25H26Cl2N4O3/c1-33-20-5-3-17(4-6-20)19-13-29-25(30-14-19)34-15-24(32)31-23(18-8-9-28-12-18)11-16-2-7-21(26)22(27)10-16/h2-7,10,13-14,18,23,28H,8-9,11-12,15H2,1H3,(H,31,32)
InChIKeyFFILZONMZQZTLQ-UHFFFAOYSA-N
XLogP4.17
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-1-pyrrolidin-3-ylethyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxyacetamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-1-pyrrolidin-3-ylethyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxyacetamide (CID 70200815) is N-[2-(3,4-dichlorophenyl)-1-pyrrolidin-3-ylethyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxyacetamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-1-pyrrolidin-3-ylethyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxyacetamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-1-pyrrolidin-3-ylethyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxyacetamide is COc1ccc(-c2cnc(OCC(=O)NC(Cc3ccc(Cl)c(Cl)c3)C3CCNC3)nc2)cc1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-1-pyrrolidin-3-ylethyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxyacetamide?
The InChIKey is FFILZONMZQZTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O3/c1-33-20-5-3-17(4-6-20)19-13-29-25(30-14-19)34-15-24(32)31-23(18-8-9-28-12-18)11-16-2-7-21(26)22(27)10-16/h2-7,10,13-14,18,23,28H,8-9,11-12,15H2,1H3,(H,31,32).
What are the key properties of N-[2-(3,4-dichlorophenyl)-1-pyrrolidin-3-ylethyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxyacetamide?
N-[2-(3,4-dichlorophenyl)-1-pyrrolidin-3-ylethyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxyacetamide has a molecular weight of 501.41 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-1-pyrrolidin-3-ylethyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxyacetamide is sourced from PubChem (CID 70200815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).