N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-4-carboxamide

C19H20F4N4O4 — CID 137045712

IUPACN-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-4-carboxamide
SMILESCOCC(NC(=O)c1cc(=O)[nH]c(N2CCCC2)n1)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C19H20F4N4O4/c1-30-10-14(11-4-5-15(12(20)8-11)31-19(21,22)23)24-17(29)13-9-16(28)26-18(25-13)27-6-2-3-7-27/h4-5,8-9,14H,2-3,6-7,10H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyGNQAHSHWXFBONE-UHFFFAOYSA-N
MW444.39 g/mol
LogP2.53
Rot. Bonds7

About N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-4-carboxamide

N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-4-carboxamide (PubChem CID 137045712) has the molecular formula C19H20F4N4O4 and a molecular weight of 444.39 g/mol. Its IUPAC name is N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-4-carboxamide
PubChem CID137045712
Molecular FormulaC19H20F4N4O4
Molecular Weight444.39 g/mol
Exact Mass444.14
IUPAC NameN-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-4-carboxamide
SMILESCOCC(NC(=O)c1cc(=O)[nH]c(N2CCCC2)n1)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C19H20F4N4O4/c1-30-10-14(11-4-5-15(12(20)8-11)31-19(21,22)23)24-17(29)13-9-16(28)26-18(25-13)27-6-2-3-7-27/h4-5,8-9,14H,2-3,6-7,10H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyGNQAHSHWXFBONE-UHFFFAOYSA-N
XLogP2.53
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(1-methylcyclopentyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137029079
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(1-methylcyclopentyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045717
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyridin-4-yl-1H-pyrimidine-4-carboxamide
CID 137045842
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(furan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045826
N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-(oxolan-2-yl)-1H-pyrimidine-4-carboxamide
CID 137029067
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-[methyl(2-methylpropyl)amino]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045768
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045761
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-(2-oxopyrrolidin-1-yl)pyrazine-2-carboxamide
CID 122505556
2-methoxy-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045845
2-[cyclopropylmethyl(methyl)amino]-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxyethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 162543213
6-oxo-2-piperidin-1-yl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137302142
2-[cyclopropyl(methyl)amino]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045789

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-4-carboxamide (CID 137045712) is N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-4-carboxamide is COCC(NC(=O)c1cc(=O)[nH]c(N2CCCC2)n1)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-4-carboxamide?
The InChIKey is GNQAHSHWXFBONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N4O4/c1-30-10-14(11-4-5-15(12(20)8-11)31-19(21,22)23)24-17(29)13-9-16(28)26-18(25-13)27-6-2-3-7-27/h4-5,8-9,14H,2-3,6-7,10H2,1H3,(H,24,29)(H,25,26,28).
What are the key properties of N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-4-carboxamide?
N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 444.39 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137045712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).