4-[2-[(3S)-3-amino-4,4-difluoropiperidin-1-yl]-4-(4-fluorophenyl)cyclopentyl]oxybenzonitrile

C23H24F3N3O — CID 146240949

IUPAC4-[2-[(3S)-3-amino-4,4-difluoropiperidin-1-yl]-4-(4-fluorophenyl)cyclopentyl]oxybenzonitrile
SMILESN#Cc1ccc(OC2CC(c3ccc(F)cc3)CC2N2CCC(F)(F)[C@@H](N)C2)cc1
InChIInChI=1S/C23H24F3N3O/c24-18-5-3-16(4-6-18)17-11-20(29-10-9-23(25,26)22(28)14-29)21(12-17)30-19-7-1-15(13-27)2-8-19/h1-8,17,20-22H,9-12,14,28H2/t17?,20?,21?,22-/m0/s1
InChIKeyCLBDHUXETCTAAC-MUBNQFKJSA-N
MW415.46 g/mol
LogP4.06
Rot. Bonds4

About 4-[2-[(3S)-3-amino-4,4-difluoropiperidin-1-yl]-4-(4-fluorophenyl)cyclopentyl]oxybenzonitrile

4-[2-[(3S)-3-amino-4,4-difluoropiperidin-1-yl]-4-(4-fluorophenyl)cyclopentyl]oxybenzonitrile (PubChem CID 146240949) has the molecular formula C23H24F3N3O and a molecular weight of 415.46 g/mol. Its IUPAC name is 4-[2-[(3S)-3-amino-4,4-difluoropiperidin-1-yl]-4-(4-fluorophenyl)cyclopentyl]oxybenzonitrile.

Molecular Properties

Compound Name4-[2-[(3S)-3-amino-4,4-difluoropiperidin-1-yl]-4-(4-fluorophenyl)cyclopentyl]oxybenzonitrile
PubChem CID146240949
Molecular FormulaC23H24F3N3O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC Name4-[2-[(3S)-3-amino-4,4-difluoropiperidin-1-yl]-4-(4-fluorophenyl)cyclopentyl]oxybenzonitrile
SMILESN#Cc1ccc(OC2CC(c3ccc(F)cc3)CC2N2CCC(F)(F)[C@@H](N)C2)cc1
InChIInChI=1S/C23H24F3N3O/c24-18-5-3-16(4-6-18)17-11-20(29-10-9-23(25,26)22(28)14-29)21(12-17)30-19-7-1-15(13-27)2-8-19/h1-8,17,20-22H,9-12,14,28H2/t17?,20?,21?,22-/m0/s1
InChIKeyCLBDHUXETCTAAC-MUBNQFKJSA-N
XLogP4.06
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S)-3-amino-4,4-difluoropiperidin-1-yl]-4-(4-fluorophenyl)cyclopentyl]oxybenzonitrile?
The IUPAC name of 4-[2-[(3S)-3-amino-4,4-difluoropiperidin-1-yl]-4-(4-fluorophenyl)cyclopentyl]oxybenzonitrile (CID 146240949) is 4-[2-[(3S)-3-amino-4,4-difluoropiperidin-1-yl]-4-(4-fluorophenyl)cyclopentyl]oxybenzonitrile.
What is the SMILES notation for 4-[2-[(3S)-3-amino-4,4-difluoropiperidin-1-yl]-4-(4-fluorophenyl)cyclopentyl]oxybenzonitrile?
The canonical SMILES for 4-[2-[(3S)-3-amino-4,4-difluoropiperidin-1-yl]-4-(4-fluorophenyl)cyclopentyl]oxybenzonitrile is N#Cc1ccc(OC2CC(c3ccc(F)cc3)CC2N2CCC(F)(F)[C@@H](N)C2)cc1.
What is the InChIKey of 4-[2-[(3S)-3-amino-4,4-difluoropiperidin-1-yl]-4-(4-fluorophenyl)cyclopentyl]oxybenzonitrile?
The InChIKey is CLBDHUXETCTAAC-MUBNQFKJSA-N. The full InChI is InChI=1S/C23H24F3N3O/c24-18-5-3-16(4-6-18)17-11-20(29-10-9-23(25,26)22(28)14-29)21(12-17)30-19-7-1-15(13-27)2-8-19/h1-8,17,20-22H,9-12,14,28H2/t17?,20?,21?,22-/m0/s1.
What are the key properties of 4-[2-[(3S)-3-amino-4,4-difluoropiperidin-1-yl]-4-(4-fluorophenyl)cyclopentyl]oxybenzonitrile?
4-[2-[(3S)-3-amino-4,4-difluoropiperidin-1-yl]-4-(4-fluorophenyl)cyclopentyl]oxybenzonitrile has a molecular weight of 415.46 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S)-3-amino-4,4-difluoropiperidin-1-yl]-4-(4-fluorophenyl)cyclopentyl]oxybenzonitrile is sourced from PubChem (CID 146240949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).