1-(2-tert-butylphenyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]urea

C23H29ClFN3O — CID 2810581

IUPAC1-(2-tert-butylphenyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]urea
SMILESCC(C)(C)c1ccccc1NC(=O)NC1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C23H29ClFN3O/c1-23(2,3)18-7-4-5-10-21(18)27-22(29)26-16-11-13-28(14-12-16)15-17-19(24)8-6-9-20(17)25/h4-10,16H,11-15H2,1-3H3,(H2,26,27,29)
InChIKeyXWDQIVXRTZYJFE-UHFFFAOYSA-N
MW417.96 g/mol
LogP5.56
Rot. Bonds4

About 1-(2-tert-butylphenyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]urea

1-(2-tert-butylphenyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]urea (PubChem CID 2810581) has the molecular formula C23H29ClFN3O and a molecular weight of 417.96 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]urea
PubChem CID2810581
Molecular FormulaC23H29ClFN3O
Molecular Weight417.96 g/mol
Exact Mass417.20
IUPAC Name1-(2-tert-butylphenyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]urea
SMILESCC(C)(C)c1ccccc1NC(=O)NC1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C23H29ClFN3O/c1-23(2,3)18-7-4-5-10-21(18)27-22(29)26-16-11-13-28(14-12-16)15-17-19(24)8-6-9-20(17)25/h4-10,16H,11-15H2,1-3H3,(H2,26,27,29)
InChIKeyXWDQIVXRTZYJFE-UHFFFAOYSA-N
XLogP5.56
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.96
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]urea?
The IUPAC name of 1-(2-tert-butylphenyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]urea (CID 2810581) is 1-(2-tert-butylphenyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(2-tert-butylphenyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(2-tert-butylphenyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]urea is CC(C)(C)c1ccccc1NC(=O)NC1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-(2-tert-butylphenyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]urea?
The InChIKey is XWDQIVXRTZYJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN3O/c1-23(2,3)18-7-4-5-10-21(18)27-22(29)26-16-11-13-28(14-12-16)15-17-19(24)8-6-9-20(17)25/h4-10,16H,11-15H2,1-3H3,(H2,26,27,29).
What are the key properties of 1-(2-tert-butylphenyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]urea?
1-(2-tert-butylphenyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]urea has a molecular weight of 417.96 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]urea is sourced from PubChem (CID 2810581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).