1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one

C15H22F2N4O2 — CID 110108491

IUPAC1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one
SMILESO=C(CCn1ccnc1)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1
InChIInChI=1S/C15H22F2N4O2/c16-15(17)2-6-20(7-3-15)12-9-21(10-13(12)22)14(23)1-5-19-8-4-18-11-19/h4,8,11-13,22H,1-3,5-7,9-10H2/t12-,13-/m1/s1
InChIKeyAAGAPLQGXXOMNO-CHWSQXEVSA-N
MW328.36 g/mol
LogP0.58
Rot. Bonds4

About 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one

1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one (PubChem CID 110108491) has the molecular formula C15H22F2N4O2 and a molecular weight of 328.36 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one
PubChem CID110108491
Molecular FormulaC15H22F2N4O2
Molecular Weight328.36 g/mol
Exact Mass328.17
IUPAC Name1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one
SMILESO=C(CCn1ccnc1)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1
InChIInChI=1S/C15H22F2N4O2/c16-15(17)2-6-20(7-3-15)12-9-21(10-13(12)22)14(23)1-5-19-8-4-18-11-19/h4,8,11-13,22H,1-3,5-7,9-10H2/t12-,13-/m1/s1
InChIKeyAAGAPLQGXXOMNO-CHWSQXEVSA-N
XLogP0.58
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one (CID 110108491) is 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one is O=C(CCn1ccnc1)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1.
What is the InChIKey of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one?
The InChIKey is AAGAPLQGXXOMNO-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H22F2N4O2/c16-15(17)2-6-20(7-3-15)12-9-21(10-13(12)22)14(23)1-5-19-8-4-18-11-19/h4,8,11-13,22H,1-3,5-7,9-10H2/t12-,13-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one?
1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one has a molecular weight of 328.36 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]-3-imidazol-1-ylpropan-1-one is sourced from PubChem (CID 110108491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).