N-(2,2-difluoroethyl)-2-(4-methylphenyl)propanamide;4-(2,2-difluoropropoxy)-5-fluoro-6-(3-methylpyrrolidin-1-yl)pyrimidine

C24H31F5N4O2 — CID 144745072

IUPACN-(2,2-difluoroethyl)-2-(4-methylphenyl)propanamide;4-(2,2-difluoropropoxy)-5-fluoro-6-(3-methylpyrrolidin-1-yl)pyrimidine
SMILESCC1CCN(c2ncnc(OCC(C)(F)F)c2F)C1.Cc1ccc(C(C)C(=O)NCC(F)F)cc1
InChIInChI=1S/C12H16F3N3O.C12H15F2NO/c1-8-3-4-18(5-8)10-9(13)11(17-7-16-10)19-6-12(2,14)15;1-8-3-5-10(6-4-8)9(2)12(16)15-7-11(13)14/h7-8H,3-6H2,1-2H3;3-6,9,11H,7H2,1-2H3,(H,15,16)
InChIKeyBDAFTIXMZKDNKH-UHFFFAOYSA-N
MW502.53 g/mol
LogP4.98
Rot. Bonds8

About N-(2,2-difluoroethyl)-2-(4-methylphenyl)propanamide;4-(2,2-difluoropropoxy)-5-fluoro-6-(3-methylpyrrolidin-1-yl)pyrimidine

N-(2,2-difluoroethyl)-2-(4-methylphenyl)propanamide;4-(2,2-difluoropropoxy)-5-fluoro-6-(3-methylpyrrolidin-1-yl)pyrimidine (PubChem CID 144745072) has the molecular formula C24H31F5N4O2 and a molecular weight of 502.53 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-(4-methylphenyl)propanamide;4-(2,2-difluoropropoxy)-5-fluoro-6-(3-methylpyrrolidin-1-yl)pyrimidine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-(4-methylphenyl)propanamide;4-(2,2-difluoropropoxy)-5-fluoro-6-(3-methylpyrrolidin-1-yl)pyrimidine
PubChem CID144745072
Molecular FormulaC24H31F5N4O2
Molecular Weight502.53 g/mol
Exact Mass502.24
IUPAC NameN-(2,2-difluoroethyl)-2-(4-methylphenyl)propanamide;4-(2,2-difluoropropoxy)-5-fluoro-6-(3-methylpyrrolidin-1-yl)pyrimidine
SMILESCC1CCN(c2ncnc(OCC(C)(F)F)c2F)C1.Cc1ccc(C(C)C(=O)NCC(F)F)cc1
InChIInChI=1S/C12H16F3N3O.C12H15F2NO/c1-8-3-4-18(5-8)10-9(13)11(17-7-16-10)19-6-12(2,14)15;1-8-3-5-10(6-4-8)9(2)12(16)15-7-11(13)14/h7-8H,3-6H2,1-2H3;3-6,9,11H,7H2,1-2H3,(H,15,16)
InChIKeyBDAFTIXMZKDNKH-UHFFFAOYSA-N
XLogP4.98
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2-(4-methylphenyl)propanamide;4-(2,2-difluoropropoxy)-5-fluoro-6-(3-methylpyrrolidin-1-yl)pyrimidine?
The IUPAC name of N-(2,2-difluoroethyl)-2-(4-methylphenyl)propanamide;4-(2,2-difluoropropoxy)-5-fluoro-6-(3-methylpyrrolidin-1-yl)pyrimidine (CID 144745072) is N-(2,2-difluoroethyl)-2-(4-methylphenyl)propanamide;4-(2,2-difluoropropoxy)-5-fluoro-6-(3-methylpyrrolidin-1-yl)pyrimidine.
What is the SMILES notation for N-(2,2-difluoroethyl)-2-(4-methylphenyl)propanamide;4-(2,2-difluoropropoxy)-5-fluoro-6-(3-methylpyrrolidin-1-yl)pyrimidine?
The canonical SMILES for N-(2,2-difluoroethyl)-2-(4-methylphenyl)propanamide;4-(2,2-difluoropropoxy)-5-fluoro-6-(3-methylpyrrolidin-1-yl)pyrimidine is CC1CCN(c2ncnc(OCC(C)(F)F)c2F)C1.Cc1ccc(C(C)C(=O)NCC(F)F)cc1.
What is the InChIKey of N-(2,2-difluoroethyl)-2-(4-methylphenyl)propanamide;4-(2,2-difluoropropoxy)-5-fluoro-6-(3-methylpyrrolidin-1-yl)pyrimidine?
The InChIKey is BDAFTIXMZKDNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O.C12H15F2NO/c1-8-3-4-18(5-8)10-9(13)11(17-7-16-10)19-6-12(2,14)15;1-8-3-5-10(6-4-8)9(2)12(16)15-7-11(13)14/h7-8H,3-6H2,1-2H3;3-6,9,11H,7H2,1-2H3,(H,15,16).
What are the key properties of N-(2,2-difluoroethyl)-2-(4-methylphenyl)propanamide;4-(2,2-difluoropropoxy)-5-fluoro-6-(3-methylpyrrolidin-1-yl)pyrimidine?
N-(2,2-difluoroethyl)-2-(4-methylphenyl)propanamide;4-(2,2-difluoropropoxy)-5-fluoro-6-(3-methylpyrrolidin-1-yl)pyrimidine has a molecular weight of 502.53 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2-(4-methylphenyl)propanamide;4-(2,2-difluoropropoxy)-5-fluoro-6-(3-methylpyrrolidin-1-yl)pyrimidine is sourced from PubChem (CID 144745072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).