3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[5-(difluoromethoxy)piperidin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide

C20H29ClF3N3O4 — CID 162498837

IUPAC3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[5-(difluoromethoxy)piperidin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CC(C(=O)NC3CCC(OC(F)F)CN3)(C1)C2
InChIInChI=1S/C20H29ClF3N3O4/c21-13-3-1-11(5-14(13)22)30-7-16(28)27-20-8-19(9-20,10-20)17(29)26-15-4-2-12(6-25-15)31-18(23)24/h11-15,18,25H,1-10H2,(H,26,29)(H,27,28)
InChIKeyVVHFCIGFRGXLJU-UHFFFAOYSA-N
MW467.92 g/mol
LogP1.97
Rot. Bonds8

About 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[5-(difluoromethoxy)piperidin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide

3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[5-(difluoromethoxy)piperidin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 162498837) has the molecular formula C20H29ClF3N3O4 and a molecular weight of 467.92 g/mol. Its IUPAC name is 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[5-(difluoromethoxy)piperidin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound Name3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[5-(difluoromethoxy)piperidin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID162498837
Molecular FormulaC20H29ClF3N3O4
Molecular Weight467.92 g/mol
Exact Mass467.18
IUPAC Name3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[5-(difluoromethoxy)piperidin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC12CC(C(=O)NC3CCC(OC(F)F)CN3)(C1)C2
InChIInChI=1S/C20H29ClF3N3O4/c21-13-3-1-11(5-14(13)22)30-7-16(28)27-20-8-19(9-20,10-20)17(29)26-15-4-2-12(6-25-15)31-18(23)24/h11-15,18,25H,1-10H2,(H,26,29)(H,27,28)
InChIKeyVVHFCIGFRGXLJU-UHFFFAOYSA-N
XLogP1.97
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.92
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[5-(difluoromethoxy)piperidin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[5-(difluoromethoxy)piperidin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide (CID 162498837) is 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[5-(difluoromethoxy)piperidin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[5-(difluoromethoxy)piperidin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[5-(difluoromethoxy)piperidin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide is O=C(COC1CCC(Cl)C(F)C1)NC12CC(C(=O)NC3CCC(OC(F)F)CN3)(C1)C2.
What is the InChIKey of 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[5-(difluoromethoxy)piperidin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is VVHFCIGFRGXLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClF3N3O4/c21-13-3-1-11(5-14(13)22)30-7-16(28)27-20-8-19(9-20,10-20)17(29)26-15-4-2-12(6-25-15)31-18(23)24/h11-15,18,25H,1-10H2,(H,26,29)(H,27,28).
What are the key properties of 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[5-(difluoromethoxy)piperidin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide?
3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[5-(difluoromethoxy)piperidin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 467.92 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[5-(difluoromethoxy)piperidin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 162498837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).