1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea

C25H26ClFN4O — CID 46883875

IUPAC1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
SMILESO=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C25H26ClFN4O/c26-20-6-10-23(11-7-20)31(25(32)29-17-19-4-8-21(27)9-5-19)24-12-15-30(16-13-24)18-22-3-1-2-14-28-22/h1-11,14,24H,12-13,15-18H2,(H,29,32)
InChIKeyKMXFQKSPGKRQKR-UHFFFAOYSA-N
MW452.96 g/mol
LogP5.25
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea

1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea (PubChem CID 46883875) has the molecular formula C25H26ClFN4O and a molecular weight of 452.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
PubChem CID46883875
Molecular FormulaC25H26ClFN4O
Molecular Weight452.96 g/mol
Exact Mass452.18
IUPAC Name1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
SMILESO=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C25H26ClFN4O/c26-20-6-10-23(11-7-20)31(25(32)29-17-19-4-8-21(27)9-5-19)24-12-15-30(16-13-24)18-22-3-1-2-14-28-22/h1-11,14,24H,12-13,15-18H2,(H,29,32)
InChIKeyKMXFQKSPGKRQKR-UHFFFAOYSA-N
XLogP5.25
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.96
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea (CID 46883875) is 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea is O=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CCN(Cc2ccccn2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
The InChIKey is KMXFQKSPGKRQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O/c26-20-6-10-23(11-7-20)31(25(32)29-17-19-4-8-21(27)9-5-19)24-12-15-30(16-13-24)18-22-3-1-2-14-28-22/h1-11,14,24H,12-13,15-18H2,(H,29,32).
What are the key properties of 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea?
1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea has a molecular weight of 452.96 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea is sourced from PubChem (CID 46883875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).