N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid

C25H23F7N4O5 — CID 87679783

IUPACN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cnn(Cc2ccc(F)cc2)c1)N1CCOC(COc2cccc(C(F)(F)F)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22F4N4O3.C2HF3O2/c24-18-6-4-16(5-7-18)12-31-13-19(11-28-31)29-22(32)30-8-9-33-21(14-30)15-34-20-3-1-2-17(10-20)23(25,26)27;3-2(4,5)1(6)7/h1-7,10-11,13,21H,8-9,12,14-15H2,(H,29,32);(H,6,7)
InChIKeyLBGMGUXAGHNQBQ-UHFFFAOYSA-N
MW592.47 g/mol
LogP5.03
Rot. Bonds6

About N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87679783) has the molecular formula C25H23F7N4O5 and a molecular weight of 592.47 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID87679783
Molecular FormulaC25H23F7N4O5
Molecular Weight592.47 g/mol
Exact Mass592.16
IUPAC NameN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cnn(Cc2ccc(F)cc2)c1)N1CCOC(COc2cccc(C(F)(F)F)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22F4N4O3.C2HF3O2/c24-18-6-4-16(5-7-18)12-31-13-19(11-28-31)29-22(32)30-8-9-33-21(14-30)15-34-20-3-1-2-17(10-20)23(25,26)27;3-2(4,5)1(6)7/h1-7,10-11,13,21H,8-9,12,14-15H2,(H,29,32);(H,6,7)
InChIKeyLBGMGUXAGHNQBQ-UHFFFAOYSA-N
XLogP5.03
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.47
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 87679783) is N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cnn(Cc2ccc(F)cc2)c1)N1CCOC(COc2cccc(C(F)(F)F)c2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LBGMGUXAGHNQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O3.C2HF3O2/c24-18-6-4-16(5-7-18)12-31-13-19(11-28-31)29-22(32)30-8-9-33-21(14-30)15-34-20-3-1-2-17(10-20)23(25,26)27;3-2(4,5)1(6)7/h1-7,10-11,13,21H,8-9,12,14-15H2,(H,29,32);(H,6,7).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 592.47 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87679783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).