N-(2-amino-2-oxoethyl)-4-[[3-[(3R,5S)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide

C20H22F4N4O6 — CID 143150971

IUPACN-(2-amino-2-oxoethyl)-4-[[3-[(3R,5S)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide
SMILESCC1OC(Oc2n[nH]c(C(F)(F)F)c2Cc2ccc(C(=O)NCC(N)=O)cc2)[C@H](O)C(O)[C@@H]1F
InChIInChI=1S/C20H22F4N4O6/c1-8-13(21)14(30)15(31)19(33-8)34-18-11(16(27-28-18)20(22,23)24)6-9-2-4-10(5-3-9)17(32)26-7-12(25)29/h2-5,8,13-15,19,30-31H,6-7H2,1H3,(H2,25,29)(H,26,32)(H,27,28)/t8?,13-,14?,15-,19?/m1/s1
InChIKeyWWCLACOPVBEFPV-FYBPUCPLSA-N
MW490.41 g/mol
LogP0.42
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-4-[[3-[(3R,5S)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide

N-(2-amino-2-oxoethyl)-4-[[3-[(3R,5S)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide (PubChem CID 143150971) has the molecular formula C20H22F4N4O6 and a molecular weight of 490.41 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[3-[(3R,5S)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[3-[(3R,5S)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide
PubChem CID143150971
Molecular FormulaC20H22F4N4O6
Molecular Weight490.41 g/mol
Exact Mass490.15
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[3-[(3R,5S)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide
SMILESCC1OC(Oc2n[nH]c(C(F)(F)F)c2Cc2ccc(C(=O)NCC(N)=O)cc2)[C@H](O)C(O)[C@@H]1F
InChIInChI=1S/C20H22F4N4O6/c1-8-13(21)14(30)15(31)19(33-8)34-18-11(16(27-28-18)20(22,23)24)6-9-2-4-10(5-3-9)17(32)26-7-12(25)29/h2-5,8,13-15,19,30-31H,6-7H2,1H3,(H2,25,29)(H,26,32)(H,27,28)/t8?,13-,14?,15-,19?/m1/s1
InChIKeyWWCLACOPVBEFPV-FYBPUCPLSA-N
XLogP0.42
TPSA159.79 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-(2-amino-2-oxoethyl)-4-[[3-[(3R,5S)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[3-[(3R,5S)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[3-[(3R,5S)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide (CID 143150971) is N-(2-amino-2-oxoethyl)-4-[[3-[(3R,5S)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[3-[(3R,5S)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[3-[(3R,5S)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide is CC1OC(Oc2n[nH]c(C(F)(F)F)c2Cc2ccc(C(=O)NCC(N)=O)cc2)[C@H](O)C(O)[C@@H]1F.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[3-[(3R,5S)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide?
The InChIKey is WWCLACOPVBEFPV-FYBPUCPLSA-N. The full InChI is InChI=1S/C20H22F4N4O6/c1-8-13(21)14(30)15(31)19(33-8)34-18-11(16(27-28-18)20(22,23)24)6-9-2-4-10(5-3-9)17(32)26-7-12(25)29/h2-5,8,13-15,19,30-31H,6-7H2,1H3,(H2,25,29)(H,26,32)(H,27,28)/t8?,13-,14?,15-,19?/m1/s1.
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[3-[(3R,5S)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide?
N-(2-amino-2-oxoethyl)-4-[[3-[(3R,5S)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide has a molecular weight of 490.41 g/mol, XLogP of 0.42, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[3-[(3R,5S)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide is sourced from PubChem (CID 143150971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).