1-[(2R)-4-[(3,3-difluorocyclopentyl)methyl]-2-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

C18H28F2N4O — CID 166330204

IUPAC1-[(2R)-4-[(3,3-difluorocyclopentyl)methyl]-2-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESC[C@@H]1CN(CC2CCC(F)(F)C2)CCN1C(=O)CCc1cnn(C)c1
InChIInChI=1S/C18H28F2N4O/c1-14-11-23(13-15-5-6-18(19,20)9-15)7-8-24(14)17(25)4-3-16-10-21-22(2)12-16/h10,12,14-15H,3-9,11,13H2,1-2H3/t14-,15?/m1/s1
InChIKeyIXYBAIKVZPIWPV-GICMACPYSA-N
MW354.45 g/mol
LogP2.32
Rot. Bonds5

About 1-[(2R)-4-[(3,3-difluorocyclopentyl)methyl]-2-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

1-[(2R)-4-[(3,3-difluorocyclopentyl)methyl]-2-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 166330204) has the molecular formula C18H28F2N4O and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(2R)-4-[(3,3-difluorocyclopentyl)methyl]-2-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[(3,3-difluorocyclopentyl)methyl]-2-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID166330204
Molecular FormulaC18H28F2N4O
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Name1-[(2R)-4-[(3,3-difluorocyclopentyl)methyl]-2-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESC[C@@H]1CN(CC2CCC(F)(F)C2)CCN1C(=O)CCc1cnn(C)c1
InChIInChI=1S/C18H28F2N4O/c1-14-11-23(13-15-5-6-18(19,20)9-15)7-8-24(14)17(25)4-3-16-10-21-22(2)12-16/h10,12,14-15H,3-9,11,13H2,1-2H3/t14-,15?/m1/s1
InChIKeyIXYBAIKVZPIWPV-GICMACPYSA-N
XLogP2.32
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[(3,3-difluorocyclopentyl)methyl]-2-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(2R)-4-[(3,3-difluorocyclopentyl)methyl]-2-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 166330204) is 1-[(2R)-4-[(3,3-difluorocyclopentyl)methyl]-2-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(2R)-4-[(3,3-difluorocyclopentyl)methyl]-2-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(2R)-4-[(3,3-difluorocyclopentyl)methyl]-2-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is C[C@@H]1CN(CC2CCC(F)(F)C2)CCN1C(=O)CCc1cnn(C)c1.
What is the InChIKey of 1-[(2R)-4-[(3,3-difluorocyclopentyl)methyl]-2-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is IXYBAIKVZPIWPV-GICMACPYSA-N. The full InChI is InChI=1S/C18H28F2N4O/c1-14-11-23(13-15-5-6-18(19,20)9-15)7-8-24(14)17(25)4-3-16-10-21-22(2)12-16/h10,12,14-15H,3-9,11,13H2,1-2H3/t14-,15?/m1/s1.
What are the key properties of 1-[(2R)-4-[(3,3-difluorocyclopentyl)methyl]-2-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
1-[(2R)-4-[(3,3-difluorocyclopentyl)methyl]-2-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 354.45 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[(3,3-difluorocyclopentyl)methyl]-2-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 166330204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).