3-[4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidin-1-yl]pyridine

C23H27F3N4O — CID 144629859

IUPAC3-[4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidin-1-yl]pyridine
SMILESCC[C@H]1C(C)C(C(F)(F)F)=NN1c1ccc(OC2CCN(c3cccnc3)CC2)cc1
InChIInChI=1S/C23H27F3N4O/c1-3-21-16(2)22(23(24,25)26)28-30(21)17-6-8-19(9-7-17)31-20-10-13-29(14-11-20)18-5-4-12-27-15-18/h4-9,12,15-16,20-21H,3,10-11,13-14H2,1-2H3/t16?,21-/m0/s1
InChIKeyDINYUKQRRMEPEA-MRNPHLECSA-N
MW432.49 g/mol
LogP5.28
Rot. Bonds5

About 3-[4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidin-1-yl]pyridine

3-[4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidin-1-yl]pyridine (PubChem CID 144629859) has the molecular formula C23H27F3N4O and a molecular weight of 432.49 g/mol. Its IUPAC name is 3-[4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidin-1-yl]pyridine.

Molecular Properties

Compound Name3-[4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidin-1-yl]pyridine
PubChem CID144629859
Molecular FormulaC23H27F3N4O
Molecular Weight432.49 g/mol
Exact Mass432.21
IUPAC Name3-[4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidin-1-yl]pyridine
SMILESCC[C@H]1C(C)C(C(F)(F)F)=NN1c1ccc(OC2CCN(c3cccnc3)CC2)cc1
InChIInChI=1S/C23H27F3N4O/c1-3-21-16(2)22(23(24,25)26)28-30(21)17-6-8-19(9-7-17)31-20-10-13-29(14-11-20)18-5-4-12-27-15-18/h4-9,12,15-16,20-21H,3,10-11,13-14H2,1-2H3/t16?,21-/m0/s1
InChIKeyDINYUKQRRMEPEA-MRNPHLECSA-N
XLogP5.28
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidin-1-yl]pyridine?
The IUPAC name of 3-[4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidin-1-yl]pyridine (CID 144629859) is 3-[4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidin-1-yl]pyridine.
What is the SMILES notation for 3-[4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidin-1-yl]pyridine?
The canonical SMILES for 3-[4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidin-1-yl]pyridine is CC[C@H]1C(C)C(C(F)(F)F)=NN1c1ccc(OC2CCN(c3cccnc3)CC2)cc1.
What is the InChIKey of 3-[4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidin-1-yl]pyridine?
The InChIKey is DINYUKQRRMEPEA-MRNPHLECSA-N. The full InChI is InChI=1S/C23H27F3N4O/c1-3-21-16(2)22(23(24,25)26)28-30(21)17-6-8-19(9-7-17)31-20-10-13-29(14-11-20)18-5-4-12-27-15-18/h4-9,12,15-16,20-21H,3,10-11,13-14H2,1-2H3/t16?,21-/m0/s1.
What are the key properties of 3-[4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidin-1-yl]pyridine?
3-[4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidin-1-yl]pyridine has a molecular weight of 432.49 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidin-1-yl]pyridine is sourced from PubChem (CID 144629859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).