[4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone

C23H20F4N4O — CID 163385523

IUPAC[4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncc1)N1CCC(F)(Cc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C23H20F4N4O/c24-22(14-16-3-4-19(30-15-16)23(25,26)27)7-12-31(13-8-22)21(32)18-2-1-9-29-20(18)17-5-10-28-11-6-17/h1-6,9-11,15H,7-8,12-14H2
InChIKeyWHTAUXWXDDYERC-UHFFFAOYSA-N
MW444.43 g/mol
LogP4.74
Rot. Bonds4

About [4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone

[4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone (PubChem CID 163385523) has the molecular formula C23H20F4N4O and a molecular weight of 444.43 g/mol. Its IUPAC name is [4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
PubChem CID163385523
Molecular FormulaC23H20F4N4O
Molecular Weight444.43 g/mol
Exact Mass444.16
IUPAC Name[4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncc1)N1CCC(F)(Cc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C23H20F4N4O/c24-22(14-16-3-4-19(30-15-16)23(25,26)27)7-12-31(13-8-22)21(32)18-2-1-9-29-20(18)17-5-10-28-11-6-17/h1-6,9-11,15H,7-8,12-14H2
InChIKeyWHTAUXWXDDYERC-UHFFFAOYSA-N
XLogP4.74
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone?
The IUPAC name of [4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone (CID 163385523) is [4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone.
What is the SMILES notation for [4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone?
The canonical SMILES for [4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone is O=C(c1cccnc1-c1ccncc1)N1CCC(F)(Cc2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of [4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone?
The InChIKey is WHTAUXWXDDYERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O/c24-22(14-16-3-4-19(30-15-16)23(25,26)27)7-12-31(13-8-22)21(32)18-2-1-9-29-20(18)17-5-10-28-11-6-17/h1-6,9-11,15H,7-8,12-14H2.
What are the key properties of [4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone?
[4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone has a molecular weight of 444.43 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone is sourced from PubChem (CID 163385523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).