3-fluoro-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide

C30H32F4N4O2 — CID 24994104

IUPAC3-fluoro-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide
SMILESO=C(NC1CCN(Cc2cccnc2)CC1)c1ccc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)c(F)c1
InChIInChI=1S/C30H32F4N4O2/c31-27-18-22(29(39)36-24-9-14-37(15-10-24)20-21-2-1-13-35-19-21)3-8-28(27)40-26-11-16-38(17-12-26)25-6-4-23(5-7-25)30(32,33)34/h1-8,13,18-19,24,26H,9-12,14-17,20H2,(H,36,39)
InChIKeyDCTXEIQNXJHOOA-UHFFFAOYSA-N
MW556.60 g/mol
LogP5.68
Rot. Bonds7

About 3-fluoro-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide

3-fluoro-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide (PubChem CID 24994104) has the molecular formula C30H32F4N4O2 and a molecular weight of 556.60 g/mol. Its IUPAC name is 3-fluoro-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound Name3-fluoro-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide
PubChem CID24994104
Molecular FormulaC30H32F4N4O2
Molecular Weight556.60 g/mol
Exact Mass556.25
IUPAC Name3-fluoro-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide
SMILESO=C(NC1CCN(Cc2cccnc2)CC1)c1ccc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)c(F)c1
InChIInChI=1S/C30H32F4N4O2/c31-27-18-22(29(39)36-24-9-14-37(15-10-24)20-21-2-1-13-35-19-21)3-8-28(27)40-26-11-16-38(17-12-26)25-6-4-23(5-7-25)30(32,33)34/h1-8,13,18-19,24,26H,9-12,14-17,20H2,(H,36,39)
InChIKeyDCTXEIQNXJHOOA-UHFFFAOYSA-N
XLogP5.68
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide?
The IUPAC name of 3-fluoro-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide (CID 24994104) is 3-fluoro-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide.
What is the SMILES notation for 3-fluoro-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide?
The canonical SMILES for 3-fluoro-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide is O=C(NC1CCN(Cc2cccnc2)CC1)c1ccc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide?
The InChIKey is DCTXEIQNXJHOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N4O2/c31-27-18-22(29(39)36-24-9-14-37(15-10-24)20-21-2-1-13-35-19-21)3-8-28(27)40-26-11-16-38(17-12-26)25-6-4-23(5-7-25)30(32,33)34/h1-8,13,18-19,24,26H,9-12,14-17,20H2,(H,36,39).
What are the key properties of 3-fluoro-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide?
3-fluoro-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide has a molecular weight of 556.60 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 24994104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).