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

C25H26F3N5O — CID 162677838

IUPAC1-(pyridin-3-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(Cc1cccnc1)C1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C25H26F3N5O/c26-25(27,28)21-6-1-7-22(14-21)31-24(34)33(18-20-5-3-11-30-16-20)23-8-12-32(13-9-23)17-19-4-2-10-29-15-19/h1-7,10-11,14-16,23H,8-9,12-13,17-18H2,(H,31,34)
InChIKeyCOAUADJLWOWPPJ-UHFFFAOYSA-N
MW469.51 g/mol
LogP5.19
Rot. Bonds6

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

1-(pyridin-3-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 162677838) has the molecular formula C25H26F3N5O and a molecular weight of 469.51 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID162677838
Molecular FormulaC25H26F3N5O
Molecular Weight469.51 g/mol
Exact Mass469.21
IUPAC Name1-(pyridin-3-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(Cc1cccnc1)C1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C25H26F3N5O/c26-25(27,28)21-6-1-7-22(14-21)31-24(34)33(18-20-5-3-11-30-16-20)23-8-12-32(13-9-23)17-19-4-2-10-29-15-19/h1-7,10-11,14-16,23H,8-9,12-13,17-18H2,(H,31,34)
InChIKeyCOAUADJLWOWPPJ-UHFFFAOYSA-N
XLogP5.19
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(pyridin-3-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 162677838) is 1-(pyridin-3-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1cccnc1)C1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is COAUADJLWOWPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O/c26-25(27,28)21-6-1-7-22(14-21)31-24(34)33(18-20-5-3-11-30-16-20)23-8-12-32(13-9-23)17-19-4-2-10-29-15-19/h1-7,10-11,14-16,23H,8-9,12-13,17-18H2,(H,31,34).
What are the key properties of 1-(pyridin-3-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-(pyridin-3-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 469.51 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162677838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).