1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea

C24H29F4N3O — CID 126711496

IUPAC1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H29F4N3O/c1-2-3-11-30-12-9-22(10-13-30)31(17-18-7-5-4-6-8-18)23(32)29-21-15-19(24(26,27)28)14-20(25)16-21/h4-8,14-16,22H,2-3,9-13,17H2,1H3,(H,29,32)
InChIKeyBUMOZGWKNUFPQQ-UHFFFAOYSA-N
MW451.51 g/mol
LogP6.14
Rot. Bonds7

About 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea

1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 126711496) has the molecular formula C24H29F4N3O and a molecular weight of 451.51 g/mol. Its IUPAC name is 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID126711496
Molecular FormulaC24H29F4N3O
Molecular Weight451.51 g/mol
Exact Mass451.22
IUPAC Name1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H29F4N3O/c1-2-3-11-30-12-9-22(10-13-30)31(17-18-7-5-4-6-8-18)23(32)29-21-15-19(24(26,27)28)14-20(25)16-21/h4-8,14-16,22H,2-3,9-13,17H2,1H3,(H,29,32)
InChIKeyBUMOZGWKNUFPQQ-UHFFFAOYSA-N
XLogP6.14
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 56.14
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-butylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (CID 126711496) is 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea is CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is BUMOZGWKNUFPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F4N3O/c1-2-3-11-30-12-9-22(10-13-30)31(17-18-7-5-4-6-8-18)23(32)29-21-15-19(24(26,27)28)14-20(25)16-21/h4-8,14-16,22H,2-3,9-13,17H2,1H3,(H,29,32).
What are the key properties of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 451.51 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126711496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).