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

C26H32F3N3O — CID 126696368

IUPAC1-benzyl-1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(CC2CCCC2)CC1
InChIInChI=1S/C26H32F3N3O/c27-26(28,29)22-11-6-12-23(17-22)30-25(33)32(19-21-7-2-1-3-8-21)24-13-15-31(16-14-24)18-20-9-4-5-10-20/h1-3,6-8,11-12,17,20,24H,4-5,9-10,13-16,18-19H2,(H,30,33)
InChIKeyDEPSCOZETQUAAX-UHFFFAOYSA-N
MW459.56 g/mol
LogP6.39
Rot. Bonds6

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

1-benzyl-1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126696368) has the molecular formula C26H32F3N3O and a molecular weight of 459.56 g/mol. Its IUPAC name is 1-benzyl-1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126696368
Molecular FormulaC26H32F3N3O
Molecular Weight459.56 g/mol
Exact Mass459.25
IUPAC Name1-benzyl-1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(CC2CCCC2)CC1
InChIInChI=1S/C26H32F3N3O/c27-26(28,29)22-11-6-12-23(17-22)30-25(33)32(19-21-7-2-1-3-8-21)24-13-15-31(16-14-24)18-20-9-4-5-10-20/h1-3,6-8,11-12,17,20,24H,4-5,9-10,13-16,18-19H2,(H,30,33)
InChIKeyDEPSCOZETQUAAX-UHFFFAOYSA-N
XLogP6.39
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 56.39
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-(cyclopentylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 126696368) is 1-benzyl-1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(CC2CCCC2)CC1.
What is the InChIKey of 1-benzyl-1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is DEPSCOZETQUAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O/c27-26(28,29)22-11-6-12-23(17-22)30-25(33)32(19-21-7-2-1-3-8-21)24-13-15-31(16-14-24)18-20-9-4-5-10-20/h1-3,6-8,11-12,17,20,24H,4-5,9-10,13-16,18-19H2,(H,30,33).
What are the key properties of 1-benzyl-1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-benzyl-1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 459.56 g/mol, XLogP of 6.39, 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-(cyclopentylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126696368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).