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

C24H24Cl2N4O — CID 56676121

IUPAC1-(4-chlorophenyl)-3-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)NC1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C24H24Cl2N4O/c25-19-5-3-17(4-6-19)23(18-2-1-13-27-16-18)30-14-11-22(12-15-30)29-24(31)28-21-9-7-20(26)8-10-21/h1-10,13,16,22-23H,11-12,14-15H2,(H2,28,29,31)
InChIKeyWVGOTLCESRPVGW-UHFFFAOYSA-N
MW455.39 g/mol
LogP5.76
Rot. Bonds5

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

1-(4-chlorophenyl)-3-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]urea (PubChem CID 56676121) has the molecular formula C24H24Cl2N4O and a molecular weight of 455.39 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]urea
PubChem CID56676121
Molecular FormulaC24H24Cl2N4O
Molecular Weight455.39 g/mol
Exact Mass454.13
IUPAC Name1-(4-chlorophenyl)-3-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)NC1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C24H24Cl2N4O/c25-19-5-3-17(4-6-19)23(18-2-1-13-27-16-18)30-14-11-22(12-15-30)29-24(31)28-21-9-7-20(26)8-10-21/h1-10,13,16,22-23H,11-12,14-15H2,(H2,28,29,31)
InChIKeyWVGOTLCESRPVGW-UHFFFAOYSA-N
XLogP5.76
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]urea (CID 56676121) is 1-(4-chlorophenyl)-3-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]urea is O=C(Nc1ccc(Cl)cc1)NC1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]urea?
The InChIKey is WVGOTLCESRPVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O/c25-19-5-3-17(4-6-19)23(18-2-1-13-27-16-18)30-14-11-22(12-15-30)29-24(31)28-21-9-7-20(26)8-10-21/h1-10,13,16,22-23H,11-12,14-15H2,(H2,28,29,31).
What are the key properties of 1-(4-chlorophenyl)-3-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]urea?
1-(4-chlorophenyl)-3-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]urea has a molecular weight of 455.39 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]urea is sourced from PubChem (CID 56676121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).