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

C31H40Cl2F3N3O3 — CID 22676631

IUPAC1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(3,4-dichlorophenyl)methyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCCCC1)N(CCCN1CCC(Cc2ccccc2)CC1)Cc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H39Cl2N3O.C2HF3O2/c30-27-13-12-25(21-28(27)31)22-34(29(35)32-26-10-5-2-6-11-26)17-7-16-33-18-14-24(15-19-33)20-23-8-3-1-4-9-23;3-2(4,5)1(6)7/h1,3-4,8-9,12-13,21,24,26H,2,5-7,10-11,14-20,22H2,(H,32,35);(H,6,7)
InChIKeyOHEOJFDSFIRGDC-UHFFFAOYSA-N
MW630.58 g/mol
LogP7.82
Rot. Bonds9

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

1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(3,4-dichlorophenyl)methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 22676631) has the molecular formula C31H40Cl2F3N3O3 and a molecular weight of 630.58 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(3,4-dichlorophenyl)methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(3,4-dichlorophenyl)methyl]urea;2,2,2-trifluoroacetic acid
PubChem CID22676631
Molecular FormulaC31H40Cl2F3N3O3
Molecular Weight630.58 g/mol
Exact Mass629.24
IUPAC Name1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(3,4-dichlorophenyl)methyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCCCC1)N(CCCN1CCC(Cc2ccccc2)CC1)Cc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H39Cl2N3O.C2HF3O2/c30-27-13-12-25(21-28(27)31)22-34(29(35)32-26-10-5-2-6-11-26)17-7-16-33-18-14-24(15-19-33)20-23-8-3-1-4-9-23;3-2(4,5)1(6)7/h1,3-4,8-9,12-13,21,24,26H,2,5-7,10-11,14-20,22H2,(H,32,35);(H,6,7)
InChIKeyOHEOJFDSFIRGDC-UHFFFAOYSA-N
XLogP7.82
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.58
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(3,4-dichlorophenyl)methyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(3,4-dichlorophenyl)methyl]urea;2,2,2-trifluoroacetic acid (CID 22676631) is 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(3,4-dichlorophenyl)methyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(3,4-dichlorophenyl)methyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(3,4-dichlorophenyl)methyl]urea;2,2,2-trifluoroacetic acid is O=C(NC1CCCCC1)N(CCCN1CCC(Cc2ccccc2)CC1)Cc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(3,4-dichlorophenyl)methyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is OHEOJFDSFIRGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39Cl2N3O.C2HF3O2/c30-27-13-12-25(21-28(27)31)22-34(29(35)32-26-10-5-2-6-11-26)17-7-16-33-18-14-24(15-19-33)20-23-8-3-1-4-9-23;3-2(4,5)1(6)7/h1,3-4,8-9,12-13,21,24,26H,2,5-7,10-11,14-20,22H2,(H,32,35);(H,6,7).
What are the key properties of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(3,4-dichlorophenyl)methyl]urea;2,2,2-trifluoroacetic acid?
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-cyclohexyl-1-[(3,4-dichlorophenyl)methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 630.58 g/mol, XLogP of 7.82, 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-[(3,4-dichlorophenyl)methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22676631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).