1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[4-(methoxymethyl)phenyl]-1-methylurea;2,2,2-trifluoroacetic acid

C26H31F4N3O5 — CID 171487647

IUPAC1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[4-(methoxymethyl)phenyl]-1-methylurea;2,2,2-trifluoroacetic acid
SMILESCOCc1ccc(NC(=O)N(C)CC2CCN(CC(=O)c3ccc(F)cc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30FN3O3.C2HF3O2/c1-27(24(30)26-22-9-3-19(4-10-22)17-31-2)15-18-11-13-28(14-12-18)16-23(29)20-5-7-21(25)8-6-20;3-2(4,5)1(6)7/h3-10,18H,11-17H2,1-2H3,(H,26,30);(H,6,7)
InChIKeyKWGDVSQWIFXWHM-UHFFFAOYSA-N
MW541.54 g/mol
LogP4.66
Rot. Bonds8

About 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[4-(methoxymethyl)phenyl]-1-methylurea;2,2,2-trifluoroacetic acid

1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[4-(methoxymethyl)phenyl]-1-methylurea;2,2,2-trifluoroacetic acid (PubChem CID 171487647) has the molecular formula C26H31F4N3O5 and a molecular weight of 541.54 g/mol. Its IUPAC name is 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[4-(methoxymethyl)phenyl]-1-methylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[4-(methoxymethyl)phenyl]-1-methylurea;2,2,2-trifluoroacetic acid
PubChem CID171487647
Molecular FormulaC26H31F4N3O5
Molecular Weight541.54 g/mol
Exact Mass541.22
IUPAC Name1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[4-(methoxymethyl)phenyl]-1-methylurea;2,2,2-trifluoroacetic acid
SMILESCOCc1ccc(NC(=O)N(C)CC2CCN(CC(=O)c3ccc(F)cc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30FN3O3.C2HF3O2/c1-27(24(30)26-22-9-3-19(4-10-22)17-31-2)15-18-11-13-28(14-12-18)16-23(29)20-5-7-21(25)8-6-20;3-2(4,5)1(6)7/h3-10,18H,11-17H2,1-2H3,(H,26,30);(H,6,7)
InChIKeyKWGDVSQWIFXWHM-UHFFFAOYSA-N
XLogP4.66
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.54
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)cyclohexyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid
CID 175555397
1-[[3-fluoro-1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid
CID 171487661
3-benzyl-1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methylurea
CID 171487588
1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea;2,2,2-trifluoroacetic acid
CID 171487627
4-[[cyclopentylmethyl(methyl)carbamoyl]amino]benzoic acid
CID 63656761
1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1-methylurea
CID 171487610
1-(4-fluorophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 14677538
[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl carbamate
CID 175555428
3-[4-(aminomethyl)phenyl]-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]urea
CID 63274287
4-[4-[[4-[N-[(4-fluorophenyl)carbamoyl]anilino]piperidin-1-yl]methyl]phenoxy]benzoic acid;hydrochloride
CID 66814646
1-(4-fluorophenyl)-2-[3-(methoxymethyl)piperidin-1-yl]ethanone
CID 106587715
tert-butyl N-[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771206

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[4-(methoxymethyl)phenyl]-1-methylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[4-(methoxymethyl)phenyl]-1-methylurea;2,2,2-trifluoroacetic acid (CID 171487647) is 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[4-(methoxymethyl)phenyl]-1-methylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[4-(methoxymethyl)phenyl]-1-methylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[4-(methoxymethyl)phenyl]-1-methylurea;2,2,2-trifluoroacetic acid is COCc1ccc(NC(=O)N(C)CC2CCN(CC(=O)c3ccc(F)cc3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[4-(methoxymethyl)phenyl]-1-methylurea;2,2,2-trifluoroacetic acid?
The InChIKey is KWGDVSQWIFXWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3.C2HF3O2/c1-27(24(30)26-22-9-3-19(4-10-22)17-31-2)15-18-11-13-28(14-12-18)16-23(29)20-5-7-21(25)8-6-20;3-2(4,5)1(6)7/h3-10,18H,11-17H2,1-2H3,(H,26,30);(H,6,7).
What are the key properties of 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[4-(methoxymethyl)phenyl]-1-methylurea;2,2,2-trifluoroacetic acid?
1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[4-(methoxymethyl)phenyl]-1-methylurea;2,2,2-trifluoroacetic acid has a molecular weight of 541.54 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[4-(methoxymethyl)phenyl]-1-methylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171487647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).