2-ethyl-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide

C31H45F4N5O5Si — CID 174044173

IUPAC2-ethyl-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide
SMILESCCC1CC(C(=O)NC2CCC(O)(C(F)(F)F)CC2)CCN1C(=O)c1cc(-c2cc(OC)ncc2F)n(COCC[Si](C)(C)C)n1
InChIInChI=1S/C31H45F4N5O5Si/c1-6-22-15-20(28(41)37-21-7-10-30(43,11-8-21)31(33,34)35)9-12-39(22)29(42)25-17-26(23-16-27(44-2)36-18-24(23)32)40(38-25)19-45-13-14-46(3,4)5/h16-18,20-22,43H,6-15,19H2,1-5H3,(H,37,41)
InChIKeyDQVLKOFZCUAHGF-UHFFFAOYSA-N
MW671.81 g/mol
LogP5.39
Rot. Bonds11

About 2-ethyl-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide

2-ethyl-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide (PubChem CID 174044173) has the molecular formula C31H45F4N5O5Si and a molecular weight of 671.81 g/mol. Its IUPAC name is 2-ethyl-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name2-ethyl-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide
PubChem CID174044173
Molecular FormulaC31H45F4N5O5Si
Molecular Weight671.81 g/mol
Exact Mass671.31
IUPAC Name2-ethyl-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide
SMILESCCC1CC(C(=O)NC2CCC(O)(C(F)(F)F)CC2)CCN1C(=O)c1cc(-c2cc(OC)ncc2F)n(COCC[Si](C)(C)C)n1
InChIInChI=1S/C31H45F4N5O5Si/c1-6-22-15-20(28(41)37-21-7-10-30(43,11-8-21)31(33,34)35)9-12-39(22)29(42)25-17-26(23-16-27(44-2)36-18-24(23)32)40(38-25)19-45-13-14-46(3,4)5/h16-18,20-22,43H,6-15,19H2,1-5H3,(H,37,41)
InChIKeyDQVLKOFZCUAHGF-UHFFFAOYSA-N
XLogP5.39
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.81
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide?
The IUPAC name of 2-ethyl-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide (CID 174044173) is 2-ethyl-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide.
What is the SMILES notation for 2-ethyl-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide?
The canonical SMILES for 2-ethyl-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide is CCC1CC(C(=O)NC2CCC(O)(C(F)(F)F)CC2)CCN1C(=O)c1cc(-c2cc(OC)ncc2F)n(COCC[Si](C)(C)C)n1.
What is the InChIKey of 2-ethyl-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide?
The InChIKey is DQVLKOFZCUAHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45F4N5O5Si/c1-6-22-15-20(28(41)37-21-7-10-30(43,11-8-21)31(33,34)35)9-12-39(22)29(42)25-17-26(23-16-27(44-2)36-18-24(23)32)40(38-25)19-45-13-14-46(3,4)5/h16-18,20-22,43H,6-15,19H2,1-5H3,(H,37,41).
What are the key properties of 2-ethyl-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide?
2-ethyl-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide has a molecular weight of 671.81 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[5-(5-fluoro-2-methoxy-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-3-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide is sourced from PubChem (CID 174044173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).