4-[[2-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]cyclopropyl]methoxy]-N-cyclopropyl-2-fluorobenzamide

C24H28ClFN4O2 — CID 54581962

IUPAC4-[[2-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]cyclopropyl]methoxy]-N-cyclopropyl-2-fluorobenzamide
SMILESO=C(NC1CC1)c1ccc(OCC2CC2CC2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIInChI=1S/C24H28ClFN4O2/c25-18-12-27-24(28-13-18)30-7-5-15(6-8-30)9-16-10-17(16)14-32-20-3-4-21(22(26)11-20)23(31)29-19-1-2-19/h3-4,11-13,15-17,19H,1-2,5-10,14H2,(H,29,31)
InChIKeyHGXIXRDSWVTXLX-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.48
Rot. Bonds8

About 4-[[2-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]cyclopropyl]methoxy]-N-cyclopropyl-2-fluorobenzamide

4-[[2-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]cyclopropyl]methoxy]-N-cyclopropyl-2-fluorobenzamide (PubChem CID 54581962) has the molecular formula C24H28ClFN4O2 and a molecular weight of 458.97 g/mol. Its IUPAC name is 4-[[2-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]cyclopropyl]methoxy]-N-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-[[2-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]cyclopropyl]methoxy]-N-cyclopropyl-2-fluorobenzamide
PubChem CID54581962
Molecular FormulaC24H28ClFN4O2
Molecular Weight458.97 g/mol
Exact Mass458.19
IUPAC Name4-[[2-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]cyclopropyl]methoxy]-N-cyclopropyl-2-fluorobenzamide
SMILESO=C(NC1CC1)c1ccc(OCC2CC2CC2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIInChI=1S/C24H28ClFN4O2/c25-18-12-27-24(28-13-18)30-7-5-15(6-8-30)9-16-10-17(16)14-32-20-3-4-21(22(26)11-20)23(31)29-19-1-2-19/h3-4,11-13,15-17,19H,1-2,5-10,14H2,(H,29,31)
InChIKeyHGXIXRDSWVTXLX-UHFFFAOYSA-N
XLogP4.48
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]cyclopropyl]methoxy]-N-cyclopropyl-2-fluorobenzamide?
The IUPAC name of 4-[[2-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]cyclopropyl]methoxy]-N-cyclopropyl-2-fluorobenzamide (CID 54581962) is 4-[[2-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]cyclopropyl]methoxy]-N-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for 4-[[2-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]cyclopropyl]methoxy]-N-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for 4-[[2-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]cyclopropyl]methoxy]-N-cyclopropyl-2-fluorobenzamide is O=C(NC1CC1)c1ccc(OCC2CC2CC2CCN(c3ncc(Cl)cn3)CC2)cc1F.
What is the InChIKey of 4-[[2-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]cyclopropyl]methoxy]-N-cyclopropyl-2-fluorobenzamide?
The InChIKey is HGXIXRDSWVTXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O2/c25-18-12-27-24(28-13-18)30-7-5-15(6-8-30)9-16-10-17(16)14-32-20-3-4-21(22(26)11-20)23(31)29-19-1-2-19/h3-4,11-13,15-17,19H,1-2,5-10,14H2,(H,29,31).
What are the key properties of 4-[[2-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]cyclopropyl]methoxy]-N-cyclopropyl-2-fluorobenzamide?
4-[[2-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]cyclopropyl]methoxy]-N-cyclopropyl-2-fluorobenzamide has a molecular weight of 458.97 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]methyl]cyclopropyl]methoxy]-N-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 54581962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).