2-(3,3-difluoropyrrolidin-1-yl)-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide

C18H17F5N4O2 — CID 137146220

IUPAC2-(3,3-difluoropyrrolidin-1-yl)-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1cc(=O)[nH]c(N2CCC(F)(F)C2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F5N4O2/c1-10(11-2-4-12(5-3-11)18(21,22)23)24-15(29)13-8-14(28)26-16(25-13)27-7-6-17(19,20)9-27/h2-5,8,10H,6-7,9H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyYQXRFFHGTXZGBA-UHFFFAOYSA-N
MW416.35 g/mol
LogP3.13
Rot. Bonds4

About 2-(3,3-difluoropyrrolidin-1-yl)-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide

2-(3,3-difluoropyrrolidin-1-yl)-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide (PubChem CID 137146220) has the molecular formula C18H17F5N4O2 and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
PubChem CID137146220
Molecular FormulaC18H17F5N4O2
Molecular Weight416.35 g/mol
Exact Mass416.13
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1cc(=O)[nH]c(N2CCC(F)(F)C2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F5N4O2/c1-10(11-2-4-12(5-3-11)18(21,22)23)24-15(29)13-8-14(28)26-16(25-13)27-7-6-17(19,20)9-27/h2-5,8,10H,6-7,9H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyYQXRFFHGTXZGBA-UHFFFAOYSA-N
XLogP3.13
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-oxo-2-piperidin-1-yl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137302142
2-morpholin-4-yl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137162871
2-(3,3-difluoropyrrolidin-1-yl)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
CID 158099135
2-methyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136982923
2-(2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137162799
2-(3,3-difluoroazetidin-1-yl)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]-1H-pyrimidin-6-one
CID 148625752
2-methyl-6-oxo-N-[(1R)-1-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 140765789
N-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137302120
6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136950368
6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136983137
N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxamide
CID 154758708
2-amino-6-oxo-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137162876

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide (CID 137146220) is 2-(3,3-difluoropyrrolidin-1-yl)-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide is CC(NC(=O)c1cc(=O)[nH]c(N2CCC(F)(F)C2)n1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The InChIKey is YQXRFFHGTXZGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N4O2/c1-10(11-2-4-12(5-3-11)18(21,22)23)24-15(29)13-8-14(28)26-16(25-13)27-7-6-17(19,20)9-27/h2-5,8,10H,6-7,9H2,1H3,(H,24,29)(H,25,26,28).
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
2-(3,3-difluoropyrrolidin-1-yl)-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide has a molecular weight of 416.35 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137146220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).