N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)piperidine-3-carboxamide

C23H34ClF4N3O4 — CID 155633858

IUPACN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCC(C(F)(F)F)NC3)(CC1)C(O)C2
InChIInChI=1S/C23H34ClF4N3O4/c24-15-3-2-14(9-16(15)25)35-12-19(33)30-21-5-7-22(8-6-21,18(32)10-21)31-20(34)13-1-4-17(29-11-13)23(26,27)28/h13-18,29,32H,1-12H2,(H,30,33)(H,31,34)
InChIKeyZSUPSYLDKAEKFO-UHFFFAOYSA-N
MW527.99 g/mol
LogP2.48
Rot. Bonds6

About N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)piperidine-3-carboxamide

N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 155633858) has the molecular formula C23H34ClF4N3O4 and a molecular weight of 527.99 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID155633858
Molecular FormulaC23H34ClF4N3O4
Molecular Weight527.99 g/mol
Exact Mass527.22
IUPAC NameN-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCC(C(F)(F)F)NC3)(CC1)C(O)C2
InChIInChI=1S/C23H34ClF4N3O4/c24-15-3-2-14(9-16(15)25)35-12-19(33)30-21-5-7-22(8-6-21,18(32)10-21)31-20(34)13-1-4-17(29-11-13)23(26,27)28/h13-18,29,32H,1-12H2,(H,30,33)(H,31,34)
InChIKeyZSUPSYLDKAEKFO-UHFFFAOYSA-N
XLogP2.48
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.99
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)piperidine-3-carboxamide (CID 155633858) is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)piperidine-3-carboxamide is O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCC(C(F)(F)F)NC3)(CC1)C(O)C2.
What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is ZSUPSYLDKAEKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClF4N3O4/c24-15-3-2-14(9-16(15)25)35-12-19(33)30-21-5-7-22(8-6-21,18(32)10-21)31-20(34)13-1-4-17(29-11-13)23(26,27)28/h13-18,29,32H,1-12H2,(H,30,33)(H,31,34).
What are the key properties of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)piperidine-3-carboxamide?
N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 527.99 g/mol, XLogP of 2.48, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 155633858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).