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

C23H32ClF3N4O2 — CID 71523294

IUPAC1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C23H32ClF3N4O2/c24-18-14-28-22(29-15-18)31-8-2-16(3-9-31)20-13-17(20)6-12-33-19-4-10-30(11-5-19)21(32)1-7-23(25,26)27/h14-17,19-20H,1-13H2/t17-,20-/m1/s1
InChIKeyBFGXSYPYGSPEQN-YLJYHZDGSA-N
MW488.98 g/mol
LogP4.72
Rot. Bonds8

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

1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 71523294) has the molecular formula C23H32ClF3N4O2 and a molecular weight of 488.98 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]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID71523294
Molecular FormulaC23H32ClF3N4O2
Molecular Weight488.98 g/mol
Exact Mass488.22
IUPAC Name1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C23H32ClF3N4O2/c24-18-14-28-22(29-15-18)31-8-2-16(3-9-31)20-13-17(20)6-12-33-19-4-10-30(11-5-19)21(32)1-7-23(25,26)27/h14-17,19-20H,1-13H2/t17-,20-/m1/s1
InChIKeyBFGXSYPYGSPEQN-YLJYHZDGSA-N
XLogP4.72
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-4,4,4-trifluorobutan-1-one with MolForge

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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]-4,4,4-trifluorobutan-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]-4,4,4-trifluorobutan-1-one (CID 71523294) is 1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-4,4,4-trifluorobutan-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]-4,4,4-trifluorobutan-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]-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)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]-4,4,4-trifluorobutan-1-one?
The InChIKey is BFGXSYPYGSPEQN-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H32ClF3N4O2/c24-18-14-28-22(29-15-18)31-8-2-16(3-9-31)20-13-17(20)6-12-33-19-4-10-30(11-5-19)21(32)1-7-23(25,26)27/h14-17,19-20H,1-13H2/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]-4,4,4-trifluorobutan-1-one?
1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 488.98 g/mol, XLogP of 4.72, 8 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]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 71523294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).