N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide

C20H23F3N4O5 — CID 137160704

IUPACN-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOCC1CCCN1c1nc(C(=O)NC(CO)c2ccc(OC(F)(F)F)cc2)cc(=O)[nH]1
InChIInChI=1S/C20H23F3N4O5/c1-31-11-13-3-2-8-27(13)19-25-15(9-17(29)26-19)18(30)24-16(10-28)12-4-6-14(7-5-12)32-20(21,22)23/h4-7,9,13,16,28H,2-3,8,10-11H2,1H3,(H,24,30)(H,25,26,29)
InChIKeyHHDIKLQNGTXICX-UHFFFAOYSA-N
MW456.42 g/mol
LogP1.75
Rot. Bonds8

About N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide

N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 137160704) has the molecular formula C20H23F3N4O5 and a molecular weight of 456.42 g/mol. Its IUPAC name is N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID137160704
Molecular FormulaC20H23F3N4O5
Molecular Weight456.42 g/mol
Exact Mass456.16
IUPAC NameN-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOCC1CCCN1c1nc(C(=O)NC(CO)c2ccc(OC(F)(F)F)cc2)cc(=O)[nH]1
InChIInChI=1S/C20H23F3N4O5/c1-31-11-13-3-2-8-27(13)19-25-15(9-17(29)26-19)18(30)24-16(10-28)12-4-6-14(7-5-12)32-20(21,22)23/h4-7,9,13,16,28H,2-3,8,10-11H2,1H3,(H,24,30)(H,25,26,29)
InChIKeyHHDIKLQNGTXICX-UHFFFAOYSA-N
XLogP1.75
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[cyclopropyl(methyl)amino]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045789
2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide
CID 137126133
2-methoxy-N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137045845
2-benzyl-N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137160703
N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-oxo-2-pyrrolidin-1-yl-1H-pyrimidine-4-carboxamide
CID 137045712
6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide
CID 146540778
N-[2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-2-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137302120
2-[cyclopropylmethyl(methyl)amino]-N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-hydroxyethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 162543213
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
2-(3-methoxyazetidin-1-yl)-6-[(4-methoxyphenyl)methoxy]-N-[(1S)-2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 122505582

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 137160704) is N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide is COCC1CCCN1c1nc(C(=O)NC(CO)c2ccc(OC(F)(F)F)cc2)cc(=O)[nH]1.
What is the InChIKey of N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is HHDIKLQNGTXICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O5/c1-31-11-13-3-2-8-27(13)19-25-15(9-17(29)26-19)18(30)24-16(10-28)12-4-6-14(7-5-12)32-20(21,22)23/h4-7,9,13,16,28H,2-3,8,10-11H2,1H3,(H,24,30)(H,25,26,29).
What are the key properties of N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 456.42 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137160704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).