N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid

C25H24F4N2O5 — CID 44526175

IUPACN-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NC(=O)c2ccco2)ccc1OC1CCN(Cc2ccc(F)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23FN2O3.C2HF3O2/c1-16-13-19(25-23(27)22-3-2-12-28-22)8-9-21(16)29-20-10-11-26(15-20)14-17-4-6-18(24)7-5-17;3-2(4,5)1(6)7/h2-9,12-13,20H,10-11,14-15H2,1H3,(H,25,27);(H,6,7)
InChIKeyCNAZWDTZXDCQOZ-UHFFFAOYSA-N
MW508.47 g/mol
LogP5.27
Rot. Bonds6

About N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526175) has the molecular formula C25H24F4N2O5 and a molecular weight of 508.47 g/mol. Its IUPAC name is N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526175
Molecular FormulaC25H24F4N2O5
Molecular Weight508.47 g/mol
Exact Mass508.16
IUPAC NameN-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(NC(=O)c2ccco2)ccc1OC1CCN(Cc2ccc(F)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23FN2O3.C2HF3O2/c1-16-13-19(25-23(27)22-3-2-12-28-22)8-9-21(16)29-20-10-11-26(15-20)14-17-4-6-18(24)7-5-17;3-2(4,5)1(6)7/h2-9,12-13,20H,10-11,14-15H2,1H3,(H,25,27);(H,6,7)
InChIKeyCNAZWDTZXDCQOZ-UHFFFAOYSA-N
XLogP5.27
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.47
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44526175) is N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(NC(=O)c2ccco2)ccc1OC1CCN(Cc2ccc(F)cc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CNAZWDTZXDCQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3.C2HF3O2/c1-16-13-19(25-23(27)22-3-2-12-28-22)8-9-21(16)29-20-10-11-26(15-20)14-17-4-6-18(24)7-5-17;3-2(4,5)1(6)7/h2-9,12-13,20H,10-11,14-15H2,1H3,(H,25,27);(H,6,7).
What are the key properties of N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 508.47 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).