2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-3-methyl-5-(trifluoromethyl)-2,3-dihydropyridine

C22H21ClF6N4O — CID 162554820

IUPAC2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-3-methyl-5-(trifluoromethyl)-2,3-dihydropyridine
SMILESCC1C=C(C(F)(F)F)C=NC1N1CCC(Oc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H21ClF6N4O/c1-13-9-14(21(24,25)26)12-30-20(13)32-7-5-17(6-8-32)34-19-11-18(22(27,28)29)31-33(19)16-4-2-3-15(23)10-16/h2-4,9-13,17,20H,5-8H2,1H3
InChIKeyOVFVRTMSGMOBDL-UHFFFAOYSA-N
MW506.88 g/mol
LogP5.92
Rot. Bonds4

About 2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-3-methyl-5-(trifluoromethyl)-2,3-dihydropyridine

2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-3-methyl-5-(trifluoromethyl)-2,3-dihydropyridine (PubChem CID 162554820) has the molecular formula C22H21ClF6N4O and a molecular weight of 506.88 g/mol. Its IUPAC name is 2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-3-methyl-5-(trifluoromethyl)-2,3-dihydropyridine.

Molecular Properties

Compound Name2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-3-methyl-5-(trifluoromethyl)-2,3-dihydropyridine
PubChem CID162554820
Molecular FormulaC22H21ClF6N4O
Molecular Weight506.88 g/mol
Exact Mass506.13
IUPAC Name2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-3-methyl-5-(trifluoromethyl)-2,3-dihydropyridine
SMILESCC1C=C(C(F)(F)F)C=NC1N1CCC(Oc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H21ClF6N4O/c1-13-9-14(21(24,25)26)12-30-20(13)32-7-5-17(6-8-32)34-19-11-18(22(27,28)29)31-33(19)16-4-2-3-15(23)10-16/h2-4,9-13,17,20H,5-8H2,1H3
InChIKeyOVFVRTMSGMOBDL-UHFFFAOYSA-N
XLogP5.92
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.88
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-cyclohexyloxy-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfinamide
CID 142082565
[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid
CID 67498710
[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] cyclopentanecarboxylate
CID 42728117
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]propanamide
CID 123328677
5-methoxy-1-phenyl-3-(trifluoromethyl)pyrazole
CID 22731897
5-chloro-1-(3-chlorophenyl)-4-cyclohexyloxypyrazole
CID 117232891
2-[(3S,4S)-3-methyl-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 71495595
5-ethoxy-1-phenyl-3-(trifluoromethyl)pyrazole
CID 121014903
1-(3-iodophenyl)-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 139674906
1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-3-carbaldehyde
CID 139675375
1-[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone
CID 162378403
[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate
CID 42728026

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-3-methyl-5-(trifluoromethyl)-2,3-dihydropyridine?
The IUPAC name of 2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-3-methyl-5-(trifluoromethyl)-2,3-dihydropyridine (CID 162554820) is 2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-3-methyl-5-(trifluoromethyl)-2,3-dihydropyridine.
What is the SMILES notation for 2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-3-methyl-5-(trifluoromethyl)-2,3-dihydropyridine?
The canonical SMILES for 2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-3-methyl-5-(trifluoromethyl)-2,3-dihydropyridine is CC1C=C(C(F)(F)F)C=NC1N1CCC(Oc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-3-methyl-5-(trifluoromethyl)-2,3-dihydropyridine?
The InChIKey is OVFVRTMSGMOBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF6N4O/c1-13-9-14(21(24,25)26)12-30-20(13)32-7-5-17(6-8-32)34-19-11-18(22(27,28)29)31-33(19)16-4-2-3-15(23)10-16/h2-4,9-13,17,20H,5-8H2,1H3.
What are the key properties of 2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-3-methyl-5-(trifluoromethyl)-2,3-dihydropyridine?
2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-3-methyl-5-(trifluoromethyl)-2,3-dihydropyridine has a molecular weight of 506.88 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-3-methyl-5-(trifluoromethyl)-2,3-dihydropyridine is sourced from PubChem (CID 162554820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).