1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

C26H34F3N3O — CID 126696227

IUPAC1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)CCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H34F3N3O/c1-25(2,3)14-17-31-15-12-23(13-16-31)32(19-20-8-5-4-6-9-20)24(33)30-22-11-7-10-21(18-22)26(27,28)29/h4-11,18,23H,12-17,19H2,1-3H3,(H,30,33)
InChIKeyHOTCNXBIXBGORB-UHFFFAOYSA-N
MW461.57 g/mol
LogP6.64
Rot. Bonds6

About 1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126696227) has the molecular formula C26H34F3N3O and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126696227
Molecular FormulaC26H34F3N3O
Molecular Weight461.57 g/mol
Exact Mass461.27
IUPAC Name1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)CCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H34F3N3O/c1-25(2,3)14-17-31-15-12-23(13-16-31)32(19-20-8-5-4-6-9-20)24(33)30-22-11-7-10-21(18-22)26(27,28)29/h4-11,18,23H,12-17,19H2,1-3H3,(H,30,33)
InChIKeyHOTCNXBIXBGORB-UHFFFAOYSA-N
XLogP6.64
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 126696227) is 1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)(C)CCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HOTCNXBIXBGORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O/c1-25(2,3)14-17-31-15-12-23(13-16-31)32(19-20-8-5-4-6-9-20)24(33)30-22-11-7-10-21(18-22)26(27,28)29/h4-11,18,23H,12-17,19H2,1-3H3,(H,30,33).
What are the key properties of 1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 461.57 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126696227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).