1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid

C32H37ClF3N3O3 — CID 22676663

IUPAC1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN(CCCN2CCC(Cc3ccccc3)CC2)C(=O)Nc2ccc(Cl)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H36ClN3O.C2HF3O2/c1-24-8-10-27(11-9-24)23-34(30(35)32-29-14-12-28(31)13-15-29)19-5-18-33-20-16-26(17-21-33)22-25-6-3-2-4-7-25;3-2(4,5)1(6)7/h2-4,6-15,26H,5,16-23H2,1H3,(H,32,35);(H,6,7)
InChIKeyPNNNIXXQWYCBCQ-UHFFFAOYSA-N
MW604.11 g/mol
LogP7.66
Rot. Bonds9

About 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid

1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 22676663) has the molecular formula C32H37ClF3N3O3 and a molecular weight of 604.11 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid
PubChem CID22676663
Molecular FormulaC32H37ClF3N3O3
Molecular Weight604.11 g/mol
Exact Mass603.25
IUPAC Name1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN(CCCN2CCC(Cc3ccccc3)CC2)C(=O)Nc2ccc(Cl)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H36ClN3O.C2HF3O2/c1-24-8-10-27(11-9-24)23-34(30(35)32-29-14-12-28(31)13-15-29)19-5-18-33-20-16-26(17-21-33)22-25-6-3-2-4-7-25;3-2(4,5)1(6)7/h2-4,6-15,26H,5,16-23H2,1H3,(H,32,35);(H,6,7)
InChIKeyPNNNIXXQWYCBCQ-UHFFFAOYSA-N
XLogP7.66
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.11
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

ethyl 2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid
CID 162114410
1-benzyl-3-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3249090
1-[3-(4-benzylpiperidin-1-yl)propyl]-1-(3-chlorophenyl)-3-(4-chlorophenyl)urea
CID 3008344
1-acetyl-N-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 18538520
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 22676556
(2S)-2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]-4-methylpentanoic acid
CID 23519800
N-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5121551
3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 5011395
tert-butyl (2S,4R)-2-[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 157155976
3-(4-chlorophenyl)-1-[3-[4-[[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]piperidin-1-yl]propyl]-1-phenylurea
CID 139986549
ethyl 3-[4-[[1-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfanylpropanoate
CID 139986525
1-[4-[[1-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]piperidin-4-yl]methyl]phenyl]sulfonylpiperidine-4-carboxylic acid
CID 139986504

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid (CID 22676663) is 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid is Cc1ccc(CN(CCCN2CCC(Cc3ccccc3)CC2)C(=O)Nc2ccc(Cl)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is PNNNIXXQWYCBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O.C2HF3O2/c1-24-8-10-27(11-9-24)23-34(30(35)32-29-14-12-28(31)13-15-29)19-5-18-33-20-16-26(17-21-33)22-25-6-3-2-4-7-25;3-2(4,5)1(6)7/h2-4,6-15,26H,5,16-23H2,1H3,(H,32,35);(H,6,7).
What are the key properties of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid?
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 604.11 g/mol, XLogP of 7.66, 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-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22676663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).