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

C24H27ClF3N3O — CID 144629872

IUPAC1-(2-chlorophenyl)-4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine
SMILESCC[C@H]1C(C)C(C(F)(F)F)=NN1c1ccc(OC2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C24H27ClF3N3O/c1-3-21-16(2)23(24(26,27)28)29-31(21)17-8-10-18(11-9-17)32-19-12-14-30(15-13-19)22-7-5-4-6-20(22)25/h4-11,16,19,21H,3,12-15H2,1-2H3/t16?,21-/m0/s1
InChIKeyFZWKFNCROSSDKX-MRNPHLECSA-N
MW465.95 g/mol
LogP6.54
Rot. Bonds5

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

1-(2-chlorophenyl)-4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine (PubChem CID 144629872) has the molecular formula C24H27ClF3N3O and a molecular weight of 465.95 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine
PubChem CID144629872
Molecular FormulaC24H27ClF3N3O
Molecular Weight465.95 g/mol
Exact Mass465.18
IUPAC Name1-(2-chlorophenyl)-4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine
SMILESCC[C@H]1C(C)C(C(F)(F)F)=NN1c1ccc(OC2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C24H27ClF3N3O/c1-3-21-16(2)23(24(26,27)28)29-31(21)17-8-10-18(11-9-17)32-19-12-14-30(15-13-19)22-7-5-4-6-20(22)25/h4-11,16,19,21H,3,12-15H2,1-2H3/t16?,21-/m0/s1
InChIKeyFZWKFNCROSSDKX-MRNPHLECSA-N
XLogP6.54
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.95
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine?
The IUPAC name of 1-(2-chlorophenyl)-4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine (CID 144629872) is 1-(2-chlorophenyl)-4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine.
What is the SMILES notation for 1-(2-chlorophenyl)-4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine?
The canonical SMILES for 1-(2-chlorophenyl)-4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine is CC[C@H]1C(C)C(C(F)(F)F)=NN1c1ccc(OC2CCN(c3ccccc3Cl)CC2)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine?
The InChIKey is FZWKFNCROSSDKX-MRNPHLECSA-N. The full InChI is InChI=1S/C24H27ClF3N3O/c1-3-21-16(2)23(24(26,27)28)29-31(21)17-8-10-18(11-9-17)32-19-12-14-30(15-13-19)22-7-5-4-6-20(22)25/h4-11,16,19,21H,3,12-15H2,1-2H3/t16?,21-/m0/s1.
What are the key properties of 1-(2-chlorophenyl)-4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine?
1-(2-chlorophenyl)-4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine has a molecular weight of 465.95 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-[4-[(3S)-3-ethyl-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenoxy]piperidine is sourced from PubChem (CID 144629872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).