ethyl 1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

C23H30F3N3O2 — CID 42464815

IUPACethyl 1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2cc(C(C)C)n[nH]2)CC1
InChIInChI=1S/C23H30F3N3O2/c1-4-31-21(30)22(14-17-6-5-7-18(12-17)23(24,25)26)8-10-29(11-9-22)15-19-13-20(16(2)3)28-27-19/h5-7,12-13,16H,4,8-11,14-15H2,1-3H3,(H,27,28)
InChIKeyZUYZTFRBQRVVKY-UHFFFAOYSA-N
MW437.51 g/mol
LogP4.94
Rot. Bonds7

About ethyl 1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

ethyl 1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 42464815) has the molecular formula C23H30F3N3O2 and a molecular weight of 437.51 g/mol. Its IUPAC name is ethyl 1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
PubChem CID42464815
Molecular FormulaC23H30F3N3O2
Molecular Weight437.51 g/mol
Exact Mass437.23
IUPAC Nameethyl 1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2cc(C(C)C)n[nH]2)CC1
InChIInChI=1S/C23H30F3N3O2/c1-4-31-21(30)22(14-17-6-5-7-18(12-17)23(24,25)26)8-10-29(11-9-22)15-19-13-20(16(2)3)28-27-19/h5-7,12-13,16H,4,8-11,14-15H2,1-3H3,(H,27,28)
InChIKeyZUYZTFRBQRVVKY-UHFFFAOYSA-N
XLogP4.94
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (CID 42464815) is ethyl 1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2cc(C(C)C)n[nH]2)CC1.
What is the InChIKey of ethyl 1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is ZUYZTFRBQRVVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O2/c1-4-31-21(30)22(14-17-6-5-7-18(12-17)23(24,25)26)8-10-29(11-9-22)15-19-13-20(16(2)3)28-27-19/h5-7,12-13,16H,4,8-11,14-15H2,1-3H3,(H,27,28).
What are the key properties of ethyl 1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 437.51 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 42464815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).