N-[2,2-difluoro-3-[[6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]-2-methylpropan-2-amine

C22H38F2N4O2 — CID 134488835

IUPACN-[2,2-difluoro-3-[[6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC(F)(F)COc1ccc(N2CCN(CCOC(C)(C)C)CC2)nc1
InChIInChI=1S/C22H38F2N4O2/c1-20(2,3)26-16-22(23,24)17-29-18-7-8-19(25-15-18)28-11-9-27(10-12-28)13-14-30-21(4,5)6/h7-8,15,26H,9-14,16-17H2,1-6H3
InChIKeyOROBJRPFHILEKT-UHFFFAOYSA-N
MW428.57 g/mol
LogP3.42
Rot. Bonds9

About N-[2,2-difluoro-3-[[6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]-2-methylpropan-2-amine

N-[2,2-difluoro-3-[[6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]-2-methylpropan-2-amine (PubChem CID 134488835) has the molecular formula C22H38F2N4O2 and a molecular weight of 428.57 g/mol. Its IUPAC name is N-[2,2-difluoro-3-[[6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[2,2-difluoro-3-[[6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]-2-methylpropan-2-amine
PubChem CID134488835
Molecular FormulaC22H38F2N4O2
Molecular Weight428.57 g/mol
Exact Mass428.30
IUPAC NameN-[2,2-difluoro-3-[[6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC(F)(F)COc1ccc(N2CCN(CCOC(C)(C)C)CC2)nc1
InChIInChI=1S/C22H38F2N4O2/c1-20(2,3)26-16-22(23,24)17-29-18-7-8-19(25-15-18)28-11-9-27(10-12-28)13-14-30-21(4,5)6/h7-8,15,26H,9-14,16-17H2,1-6H3
InChIKeyOROBJRPFHILEKT-UHFFFAOYSA-N
XLogP3.42
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-3-[[6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]-2-methylpropan-2-amine?
The IUPAC name of N-[2,2-difluoro-3-[[6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]-2-methylpropan-2-amine (CID 134488835) is N-[2,2-difluoro-3-[[6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[2,2-difluoro-3-[[6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[2,2-difluoro-3-[[6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]-2-methylpropan-2-amine is CC(C)(C)NCC(F)(F)COc1ccc(N2CCN(CCOC(C)(C)C)CC2)nc1.
What is the InChIKey of N-[2,2-difluoro-3-[[6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]-2-methylpropan-2-amine?
The InChIKey is OROBJRPFHILEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F2N4O2/c1-20(2,3)26-16-22(23,24)17-29-18-7-8-19(25-15-18)28-11-9-27(10-12-28)13-14-30-21(4,5)6/h7-8,15,26H,9-14,16-17H2,1-6H3.
What are the key properties of N-[2,2-difluoro-3-[[6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]-2-methylpropan-2-amine?
N-[2,2-difluoro-3-[[6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]-2-methylpropan-2-amine has a molecular weight of 428.57 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-3-[[6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propyl]-2-methylpropan-2-amine is sourced from PubChem (CID 134488835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).