(3S)-4-phenylmethoxy-1-piperidin-3-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one

C23H25F3N4O2 — CID 58431956

IUPAC(3S)-4-phenylmethoxy-1-piperidin-3-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one
SMILESO=C(C[C@H](COCc1ccccc1)c1nnc2ccc(C(F)(F)F)cn12)C1CCCNC1
InChIInChI=1S/C23H25F3N4O2/c24-23(25,26)19-8-9-21-28-29-22(30(21)13-19)18(11-20(31)17-7-4-10-27-12-17)15-32-14-16-5-2-1-3-6-16/h1-3,5-6,8-9,13,17-18,27H,4,7,10-12,14-15H2/t17?,18-/m1/s1
InChIKeyKSOFVAPORJLBAS-QRWMCTBCSA-N
MW446.47 g/mol
LogP4.01
Rot. Bonds8

About (3S)-4-phenylmethoxy-1-piperidin-3-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one

(3S)-4-phenylmethoxy-1-piperidin-3-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one (PubChem CID 58431956) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is (3S)-4-phenylmethoxy-1-piperidin-3-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-4-phenylmethoxy-1-piperidin-3-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one
PubChem CID58431956
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name(3S)-4-phenylmethoxy-1-piperidin-3-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one
SMILESO=C(C[C@H](COCc1ccccc1)c1nnc2ccc(C(F)(F)F)cn12)C1CCCNC1
InChIInChI=1S/C23H25F3N4O2/c24-23(25,26)19-8-9-21-28-29-22(30(21)13-19)18(11-20(31)17-7-4-10-27-12-17)15-32-14-16-5-2-1-3-6-16/h1-3,5-6,8-9,13,17-18,27H,4,7,10-12,14-15H2/t17?,18-/m1/s1
InChIKeyKSOFVAPORJLBAS-QRWMCTBCSA-N
XLogP4.01
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-phenylmethoxy-1-piperidin-3-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one?
The IUPAC name of (3S)-4-phenylmethoxy-1-piperidin-3-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one (CID 58431956) is (3S)-4-phenylmethoxy-1-piperidin-3-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one.
What is the SMILES notation for (3S)-4-phenylmethoxy-1-piperidin-3-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one?
The canonical SMILES for (3S)-4-phenylmethoxy-1-piperidin-3-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one is O=C(C[C@H](COCc1ccccc1)c1nnc2ccc(C(F)(F)F)cn12)C1CCCNC1.
What is the InChIKey of (3S)-4-phenylmethoxy-1-piperidin-3-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one?
The InChIKey is KSOFVAPORJLBAS-QRWMCTBCSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c24-23(25,26)19-8-9-21-28-29-22(30(21)13-19)18(11-20(31)17-7-4-10-27-12-17)15-32-14-16-5-2-1-3-6-16/h1-3,5-6,8-9,13,17-18,27H,4,7,10-12,14-15H2/t17?,18-/m1/s1.
What are the key properties of (3S)-4-phenylmethoxy-1-piperidin-3-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one?
(3S)-4-phenylmethoxy-1-piperidin-3-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one has a molecular weight of 446.47 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-phenylmethoxy-1-piperidin-3-yl-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-1-one is sourced from PubChem (CID 58431956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).