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

C27H39F4N3O5 — CID 175555397

IUPAC1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)cyclohexyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid
SMILESCOCC1CCC(CNC(=O)N(C)CC2CCN(CC(=O)c3ccc(F)cc3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H38FN3O3.C2HF3O2/c1-28(25(31)27-15-19-3-5-21(6-4-19)18-32-2)16-20-11-13-29(14-12-20)17-24(30)22-7-9-23(26)10-8-22;3-2(4,5)1(6)7/h7-10,19-21H,3-6,11-18H2,1-2H3,(H,27,31);(H,6,7)
InChIKeyTZUBDMCVPCDZIQ-UHFFFAOYSA-N
MW561.62 g/mol
LogP4.45
Rot. Bonds9

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

1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)cyclohexyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid (PubChem CID 175555397) has the molecular formula C27H39F4N3O5 and a molecular weight of 561.62 g/mol. Its IUPAC name is 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)cyclohexyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)cyclohexyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid
PubChem CID175555397
Molecular FormulaC27H39F4N3O5
Molecular Weight561.62 g/mol
Exact Mass561.28
IUPAC Name1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)cyclohexyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid
SMILESCOCC1CCC(CNC(=O)N(C)CC2CCN(CC(=O)c3ccc(F)cc3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H38FN3O3.C2HF3O2/c1-28(25(31)27-15-19-3-5-21(6-4-19)18-32-2)16-20-11-13-29(14-12-20)17-24(30)22-7-9-23(26)10-8-22;3-2(4,5)1(6)7/h7-10,19-21H,3-6,11-18H2,1-2H3,(H,27,31);(H,6,7)
InChIKeyTZUBDMCVPCDZIQ-UHFFFAOYSA-N
XLogP4.45
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.62
LogP ≤ 54.45
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)phenyl]-1-methylurea;2,2,2-trifluoroacetic acid
CID 171487647
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
3-benzyl-1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1-methylurea
CID 171487588
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
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-[3-(methoxymethyl)piperidin-1-yl]ethanone
CID 106587715
[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl carbamate
CID 175555428
1-(4-fluorophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 14677538
2-[4-(methoxymethyl)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 63970962
1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 64597984
N-[(1-phenacylpiperidin-4-yl)methyl]acetamide
CID 102736676
N-[[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]acetamide
CID 102736682

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)cyclohexyl]methyl]-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)cyclohexyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid (CID 175555397) is 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)cyclohexyl]methyl]-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)cyclohexyl]methyl]-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)cyclohexyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid is COCC1CCC(CNC(=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)cyclohexyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid?
The InChIKey is TZUBDMCVPCDZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN3O3.C2HF3O2/c1-28(25(31)27-15-19-3-5-21(6-4-19)18-32-2)16-20-11-13-29(14-12-20)17-24(30)22-7-9-23(26)10-8-22;3-2(4,5)1(6)7/h7-10,19-21H,3-6,11-18H2,1-2H3,(H,27,31);(H,6,7).
What are the key properties of 1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)cyclohexyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid?
1-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3-[[4-(methoxymethyl)cyclohexyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid has a molecular weight of 561.62 g/mol, XLogP of 4.45, 9 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)cyclohexyl]methyl]-1-methylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175555397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).