1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid

C31H40F5N3O3 — CID 22676556

IUPAC1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCCCC1)N(CCCN1CCC(Cc2ccccc2)CC1)Cc1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H39F2N3O.C2HF3O2/c30-27-13-7-14-28(31)26(27)22-34(29(35)32-25-11-5-2-6-12-25)18-8-17-33-19-15-24(16-20-33)21-23-9-3-1-4-10-23;3-2(4,5)1(6)7/h1,3-4,7,9-10,13-14,24-25H,2,5-6,8,11-12,15-22H2,(H,32,35);(H,6,7)
InChIKeyFGHIPFAUPJLZGY-UHFFFAOYSA-N
MW597.67 g/mol
LogP6.79
Rot. Bonds9

About 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid

1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 22676556) has the molecular formula C31H40F5N3O3 and a molecular weight of 597.67 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid
PubChem CID22676556
Molecular FormulaC31H40F5N3O3
Molecular Weight597.67 g/mol
Exact Mass597.30
IUPAC Name1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCCCC1)N(CCCN1CCC(Cc2ccccc2)CC1)Cc1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H39F2N3O.C2HF3O2/c30-27-13-7-14-28(31)26(27)22-34(29(35)32-25-11-5-2-6-12-25)18-8-17-33-19-15-24(16-20-33)21-23-9-3-1-4-10-23;3-2(4,5)1(6)7/h1,3-4,7,9-10,13-14,24-25H,2,5-6,8,11-12,15-22H2,(H,32,35);(H,6,7)
InChIKeyFGHIPFAUPJLZGY-UHFFFAOYSA-N
XLogP6.79
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(2-chlorophenyl)methyl]-3-cyclohexylurea
CID 22676717
ethyl 2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid
CID 162114410
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 22676663
3-cyclohexyl-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 3572608
(2S)-2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]-4-methylpentanoic acid
CID 23519800
tert-butyl (2S,4R)-2-[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 157155976
1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 18538520
N-benzyl-2-[cyclohexylcarbamoyl(3-morpholin-4-ylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3455332
1-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[1-(2-phenylethyl)piperidin-4-yl]urea
CID 131945389
1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 17065602
1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-cyclohexyl-1-propan-2-ylurea
CID 42698802
4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid
CID 163326693

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid (CID 22676556) is 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid is O=C(NC1CCCCC1)N(CCCN1CCC(Cc2ccccc2)CC1)Cc1c(F)cccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is FGHIPFAUPJLZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2N3O.C2HF3O2/c30-27-13-7-14-28(31)26(27)22-34(29(35)32-25-11-5-2-6-12-25)18-8-17-33-19-15-24(16-20-33)21-23-9-3-1-4-10-23;3-2(4,5)1(6)7/h1,3-4,7,9-10,13-14,24-25H,2,5-6,8,11-12,15-22H2,(H,32,35);(H,6,7).
What are the key properties of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid?
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 597.67 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22676556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).