ethyl 1-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylate

C31H32F3N3O2 — CID 11599068

IUPACethyl 1-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccc(C)cc3C)cc2)CC1
InChIInChI=1S/C31H32F3N3O2/c1-4-39-30(38)23-14-16-36(17-15-23)25-12-10-22(11-13-25)29-26-6-5-7-27(31(32,33)34)28(26)35-37(29)19-24-9-8-20(2)18-21(24)3/h5-13,18,23H,4,14-17,19H2,1-3H3
InChIKeySQPLGKNYQZRPPJ-UHFFFAOYSA-N
MW535.61 g/mol
LogP7.17
Rot. Bonds6

About ethyl 1-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylate

ethyl 1-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylate (PubChem CID 11599068) has the molecular formula C31H32F3N3O2 and a molecular weight of 535.61 g/mol. Its IUPAC name is ethyl 1-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylate
PubChem CID11599068
Molecular FormulaC31H32F3N3O2
Molecular Weight535.61 g/mol
Exact Mass535.24
IUPAC Nameethyl 1-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccc(C)cc3C)cc2)CC1
InChIInChI=1S/C31H32F3N3O2/c1-4-39-30(38)23-14-16-36(17-15-23)25-12-10-22(11-13-25)29-26-6-5-7-27(31(32,33)34)28(26)35-37(29)19-24-9-8-20(2)18-21(24)3/h5-13,18,23H,4,14-17,19H2,1-3H3
InChIKeySQPLGKNYQZRPPJ-UHFFFAOYSA-N
XLogP7.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-4-yl]methanol
CID 67021027
3-[4-(4-methoxypiperidin-1-yl)phenyl]-2-[(2-methylphenyl)methyl]-7-(trifluoromethyl)indazole
CID 174544358
3-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]-N,N-dimethylaniline
CID 67023535
3-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazole
CID 67021514
2-[(4-methylphenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole
CID 67021408
ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730817
1-[2-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)indazol-7-yl]piperidine-4-carboxamide
CID 11669873
ethyl 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate
CID 162681755
ethyl 1-[6-[3-(trifluoromethyl)phenyl]quinolin-2-yl]piperidine-4-carboxylate
CID 156537969
ethyl 1-(3-aminophenyl)piperidine-4-carboxylate
CID 22060555
[1-[3-[2-[(3,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-4-yl]methanol
CID 67021036
2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-7-(trifluoromethyl)indazole
CID 67021311

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylate (CID 11599068) is ethyl 1-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccc(C)cc3C)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylate?
The InChIKey is SQPLGKNYQZRPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O2/c1-4-39-30(38)23-14-16-36(17-15-23)25-12-10-22(11-13-25)29-26-6-5-7-27(31(32,33)34)28(26)35-37(29)19-24-9-8-20(2)18-21(24)3/h5-13,18,23H,4,14-17,19H2,1-3H3.
What are the key properties of ethyl 1-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylate?
ethyl 1-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylate has a molecular weight of 535.61 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 11599068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).