N-[1-[5-fluoro-1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-hydroxyethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-4-carboxamide

C20H23F4N3O5 — CID 162543214

IUPACN-[1-[5-fluoro-1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-hydroxyethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC1(C(CO)NC(=O)c2cc(=O)[nH]c(C3CCOCC3)n2)C=CC(OC(F)(F)F)=C(F)C1
InChIInChI=1S/C20H23F4N3O5/c1-19(5-2-14(12(21)9-19)32-20(22,23)24)15(10-28)26-18(30)13-8-16(29)27-17(25-13)11-3-6-31-7-4-11/h2,5,8,11,15,28H,3-4,6-7,9-10H2,1H3,(H,26,30)(H,25,27,29)
InChIKeyZKOZASOVMCPGQM-UHFFFAOYSA-N
MW461.41 g/mol
LogP2.44
Rot. Bonds6

About N-[1-[5-fluoro-1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-hydroxyethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-4-carboxamide

N-[1-[5-fluoro-1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-hydroxyethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 162543214) has the molecular formula C20H23F4N3O5 and a molecular weight of 461.41 g/mol. Its IUPAC name is N-[1-[5-fluoro-1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-hydroxyethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[5-fluoro-1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-hydroxyethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID162543214
Molecular FormulaC20H23F4N3O5
Molecular Weight461.41 g/mol
Exact Mass461.16
IUPAC NameN-[1-[5-fluoro-1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-hydroxyethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC1(C(CO)NC(=O)c2cc(=O)[nH]c(C3CCOCC3)n2)C=CC(OC(F)(F)F)=C(F)C1
InChIInChI=1S/C20H23F4N3O5/c1-19(5-2-14(12(21)9-19)32-20(22,23)24)15(10-28)26-18(30)13-8-16(29)27-17(25-13)11-3-6-31-7-4-11/h2,5,8,11,15,28H,3-4,6-7,9-10H2,1H3,(H,26,30)(H,25,27,29)
InChIKeyZKOZASOVMCPGQM-UHFFFAOYSA-N
XLogP2.44
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-fluoro-1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-hydroxyethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[1-[5-fluoro-1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-hydroxyethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-4-carboxamide (CID 162543214) is N-[1-[5-fluoro-1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-hydroxyethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[1-[5-fluoro-1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-hydroxyethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[1-[5-fluoro-1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-hydroxyethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-4-carboxamide is CC1(C(CO)NC(=O)c2cc(=O)[nH]c(C3CCOCC3)n2)C=CC(OC(F)(F)F)=C(F)C1.
What is the InChIKey of N-[1-[5-fluoro-1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-hydroxyethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is ZKOZASOVMCPGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N3O5/c1-19(5-2-14(12(21)9-19)32-20(22,23)24)15(10-28)26-18(30)13-8-16(29)27-17(25-13)11-3-6-31-7-4-11/h2,5,8,11,15,28H,3-4,6-7,9-10H2,1H3,(H,26,30)(H,25,27,29).
What are the key properties of N-[1-[5-fluoro-1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-hydroxyethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
N-[1-[5-fluoro-1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-hydroxyethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 461.41 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-fluoro-1-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-2-hydroxyethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 162543214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).