4-[4-[[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]amino]piperidin-1-yl]-2,6-difluorobenzonitrile;hydrochloride

C22H25ClF4N4 — CID 44523562

IUPAC4-[4-[[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]amino]piperidin-1-yl]-2,6-difluorobenzonitrile;hydrochloride
SMILESCl.N#Cc1c(F)cc(N2CCC(NCC[C@H](N)Cc3ccc(F)c(F)c3)CC2)cc1F
InChIInChI=1S/C22H24F4N4.ClH/c23-19-2-1-14(10-22(19)26)9-15(28)3-6-29-16-4-7-30(8-5-16)17-11-20(24)18(13-27)21(25)12-17;/h1-2,10-12,15-16,29H,3-9,28H2;1H/t15-;/m0./s1
InChIKeyIFFXFOQOMLZGAE-RSAXXLAASA-N
MW456.92 g/mol
LogP4.05
Rot. Bonds7

About 4-[4-[[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]amino]piperidin-1-yl]-2,6-difluorobenzonitrile;hydrochloride

4-[4-[[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]amino]piperidin-1-yl]-2,6-difluorobenzonitrile;hydrochloride (PubChem CID 44523562) has the molecular formula C22H25ClF4N4 and a molecular weight of 456.92 g/mol. Its IUPAC name is 4-[4-[[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]amino]piperidin-1-yl]-2,6-difluorobenzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[4-[[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]amino]piperidin-1-yl]-2,6-difluorobenzonitrile;hydrochloride
PubChem CID44523562
Molecular FormulaC22H25ClF4N4
Molecular Weight456.92 g/mol
Exact Mass456.17
IUPAC Name4-[4-[[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]amino]piperidin-1-yl]-2,6-difluorobenzonitrile;hydrochloride
SMILESCl.N#Cc1c(F)cc(N2CCC(NCC[C@H](N)Cc3ccc(F)c(F)c3)CC2)cc1F
InChIInChI=1S/C22H24F4N4.ClH/c23-19-2-1-14(10-22(19)26)9-15(28)3-6-29-16-4-7-30(8-5-16)17-11-20(24)18(13-27)21(25)12-17;/h1-2,10-12,15-16,29H,3-9,28H2;1H/t15-;/m0./s1
InChIKeyIFFXFOQOMLZGAE-RSAXXLAASA-N
XLogP4.05
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]amino]piperidin-1-yl]-2,6-difluorobenzonitrile;hydrochloride?
The IUPAC name of 4-[4-[[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]amino]piperidin-1-yl]-2,6-difluorobenzonitrile;hydrochloride (CID 44523562) is 4-[4-[[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]amino]piperidin-1-yl]-2,6-difluorobenzonitrile;hydrochloride.
What is the SMILES notation for 4-[4-[[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]amino]piperidin-1-yl]-2,6-difluorobenzonitrile;hydrochloride?
The canonical SMILES for 4-[4-[[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]amino]piperidin-1-yl]-2,6-difluorobenzonitrile;hydrochloride is Cl.N#Cc1c(F)cc(N2CCC(NCC[C@H](N)Cc3ccc(F)c(F)c3)CC2)cc1F.
What is the InChIKey of 4-[4-[[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]amino]piperidin-1-yl]-2,6-difluorobenzonitrile;hydrochloride?
The InChIKey is IFFXFOQOMLZGAE-RSAXXLAASA-N. The full InChI is InChI=1S/C22H24F4N4.ClH/c23-19-2-1-14(10-22(19)26)9-15(28)3-6-29-16-4-7-30(8-5-16)17-11-20(24)18(13-27)21(25)12-17;/h1-2,10-12,15-16,29H,3-9,28H2;1H/t15-;/m0./s1.
What are the key properties of 4-[4-[[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]amino]piperidin-1-yl]-2,6-difluorobenzonitrile;hydrochloride?
4-[4-[[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]amino]piperidin-1-yl]-2,6-difluorobenzonitrile;hydrochloride has a molecular weight of 456.92 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3R)-3-amino-4-(3,4-difluorophenyl)butyl]amino]piperidin-1-yl]-2,6-difluorobenzonitrile;hydrochloride is sourced from PubChem (CID 44523562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).