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

C21H23F4N3O4 — CID 137045717

IUPACN-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(1-methylcyclopentyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOC[C@@H](NC(=O)c1cc(=O)[nH]c(C2(C)CCCC2)n1)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C21H23F4N3O4/c1-20(7-3-4-8-20)19-27-14(10-17(29)28-19)18(30)26-15(11-31-2)12-5-6-16(13(22)9-12)32-21(23,24)25/h5-6,9-10,15H,3-4,7-8,11H2,1-2H3,(H,26,30)(H,27,28,29)/t15-/m1/s1
InChIKeyYYYHAXHHCKJSOL-OAHLLOKOSA-N
MW457.42 g/mol
LogP3.76
Rot. Bonds7

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

N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(1-methylcyclopentyl)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 137045717) has the molecular formula C21H23F4N3O4 and a molecular weight of 457.42 g/mol. Its IUPAC name is N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(1-methylcyclopentyl)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(1-methylcyclopentyl)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID137045717
Molecular FormulaC21H23F4N3O4
Molecular Weight457.42 g/mol
Exact Mass457.16
IUPAC NameN-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(1-methylcyclopentyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOC[C@@H](NC(=O)c1cc(=O)[nH]c(C2(C)CCCC2)n1)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C21H23F4N3O4/c1-20(7-3-4-8-20)19-27-14(10-17(29)28-19)18(30)26-15(11-31-2)12-5-6-16(13(22)9-12)32-21(23,24)25/h5-6,9-10,15H,3-4,7-8,11H2,1-2H3,(H,26,30)(H,27,28,29)/t15-/m1/s1
InChIKeyYYYHAXHHCKJSOL-OAHLLOKOSA-N
XLogP3.76
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-4-carboxamide
CID 137045712
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-[methyl(2-methylpropyl)amino]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045768
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyridin-4-yl-1H-pyrimidine-4-carboxamide
CID 137045842
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-(furan-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045826
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-(2-oxopyrrolidin-1-yl)pyrazine-2-carboxamide
CID 122505556
2-[cyclopropylmethyl(methyl)amino]-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxyethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 162543213
2-methoxy-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045845
2-[cyclopropyl(methyl)amino]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045789
2-(dimethylamino)-N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137162874
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(1-methylcyclopentyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(1-methylcyclopentyl)-6-oxo-1H-pyrimidine-4-carboxamide (CID 137045717) is N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(1-methylcyclopentyl)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(1-methylcyclopentyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(1-methylcyclopentyl)-6-oxo-1H-pyrimidine-4-carboxamide is COC[C@@H](NC(=O)c1cc(=O)[nH]c(C2(C)CCCC2)n1)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(1-methylcyclopentyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is YYYHAXHHCKJSOL-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23F4N3O4/c1-20(7-3-4-8-20)19-27-14(10-17(29)28-19)18(30)26-15(11-31-2)12-5-6-16(13(22)9-12)32-21(23,24)25/h5-6,9-10,15H,3-4,7-8,11H2,1-2H3,(H,26,30)(H,27,28,29)/t15-/m1/s1.
What are the key properties of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(1-methylcyclopentyl)-6-oxo-1H-pyrimidine-4-carboxamide?
N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(1-methylcyclopentyl)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 457.42 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-2-(1-methylcyclopentyl)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137045717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).