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

C25H37F3N4O2 — CID 123424332

IUPAC1-[4-[2-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCCc1cnc(N2CCC(C3CC3CCOC3CCN(C(=O)CCC(F)(F)F)CC3)CC2)nc1
InChIInChI=1S/C25H37F3N4O2/c1-2-18-16-29-24(30-17-18)32-10-4-19(5-11-32)22-15-20(22)8-14-34-21-6-12-31(13-7-21)23(33)3-9-25(26,27)28/h16-17,19-22H,2-15H2,1H3
InChIKeyCOSSXVICAMJQFP-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.63
Rot. Bonds9

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

1-[4-[2-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 123424332) has the molecular formula C25H37F3N4O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 1-[4-[2-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[4-[2-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID123424332
Molecular FormulaC25H37F3N4O2
Molecular Weight482.59 g/mol
Exact Mass482.29
IUPAC Name1-[4-[2-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCCc1cnc(N2CCC(C3CC3CCOC3CCN(C(=O)CCC(F)(F)F)CC3)CC2)nc1
InChIInChI=1S/C25H37F3N4O2/c1-2-18-16-29-24(30-17-18)32-10-4-19(5-11-32)22-15-20(22)8-14-34-21-6-12-31(13-7-21)23(33)3-9-25(26,27)28/h16-17,19-22H,2-15H2,1H3
InChIKeyCOSSXVICAMJQFP-UHFFFAOYSA-N
XLogP4.63
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[4-[2-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 123424332) is 1-[4-[2-[2-[1-(5-ethylpyrimidin-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-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[4-[2-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is CCc1cnc(N2CCC(C3CC3CCOC3CCN(C(=O)CCC(F)(F)F)CC3)CC2)nc1.
What is the InChIKey of 1-[4-[2-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is COSSXVICAMJQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3N4O2/c1-2-18-16-29-24(30-17-18)32-10-4-19(5-11-32)22-15-20(22)8-14-34-21-6-12-31(13-7-21)23(33)3-9-25(26,27)28/h16-17,19-22H,2-15H2,1H3.
What are the key properties of 1-[4-[2-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[4-[2-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 482.59 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 123424332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).