1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]propan-1-one

C22H33ClN4O2 — CID 71523199

IUPAC1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C22H33ClN4O2/c1-2-21(28)26-10-5-19(6-11-26)29-12-7-17-13-20(17)16-3-8-27(9-4-16)22-24-14-18(23)15-25-22/h14-17,19-20H,2-13H2,1H3/t17-,20-/m1/s1
InChIKeyUMFUPJLFYRRXLF-YLJYHZDGSA-N
MW420.99 g/mol
LogP3.79
Rot. Bonds7

About 1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]propan-1-one

1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]propan-1-one (PubChem CID 71523199) has the molecular formula C22H33ClN4O2 and a molecular weight of 420.99 g/mol. Its IUPAC name is 1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]propan-1-one
PubChem CID71523199
Molecular FormulaC22H33ClN4O2
Molecular Weight420.99 g/mol
Exact Mass420.23
IUPAC Name1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C22H33ClN4O2/c1-2-21(28)26-10-5-19(6-11-26)29-12-7-17-13-20(17)16-3-8-27(9-4-16)22-24-14-18(23)15-25-22/h14-17,19-20H,2-13H2,1H3/t17-,20-/m1/s1
InChIKeyUMFUPJLFYRRXLF-YLJYHZDGSA-N
XLogP3.79
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.99
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]propan-1-one (CID 71523199) is 1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)CC1.
What is the InChIKey of 1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]propan-1-one?
The InChIKey is UMFUPJLFYRRXLF-YLJYHZDGSA-N. The full InChI is InChI=1S/C22H33ClN4O2/c1-2-21(28)26-10-5-19(6-11-26)29-12-7-17-13-20(17)16-3-8-27(9-4-16)22-24-14-18(23)15-25-22/h14-17,19-20H,2-13H2,1H3/t17-,20-/m1/s1.
What are the key properties of 1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]propan-1-one?
1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]propan-1-one has a molecular weight of 420.99 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 71523199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).