1-[(2R)-4-aminobutan-2-yl]-N-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine

C22H30F2N4O — CID 68969363

IUPAC1-[(2R)-4-aminobutan-2-yl]-N-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine
SMILESC[C@H](CCN)N1CCC(N(Cc2cccnc2)c2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C22H30F2N4O/c1-17(8-11-25)27-13-9-20(10-14-27)28(16-18-3-2-12-26-15-18)19-4-6-21(7-5-19)29-22(23)24/h2-7,12,15,17,20,22H,8-11,13-14,16,25H2,1H3/t17-/m1/s1
InChIKeyXCWDTLQJXSBMRG-QGZVFWFLSA-N
MW404.51 g/mol
LogP3.89
Rot. Bonds9

About 1-[(2R)-4-aminobutan-2-yl]-N-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine

1-[(2R)-4-aminobutan-2-yl]-N-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine (PubChem CID 68969363) has the molecular formula C22H30F2N4O and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[(2R)-4-aminobutan-2-yl]-N-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound Name1-[(2R)-4-aminobutan-2-yl]-N-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine
PubChem CID68969363
Molecular FormulaC22H30F2N4O
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Name1-[(2R)-4-aminobutan-2-yl]-N-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine
SMILESC[C@H](CCN)N1CCC(N(Cc2cccnc2)c2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C22H30F2N4O/c1-17(8-11-25)27-13-9-20(10-14-27)28(16-18-3-2-12-26-15-18)19-4-6-21(7-5-19)29-22(23)24/h2-7,12,15,17,20,22H,8-11,13-14,16,25H2,1H3/t17-/m1/s1
InChIKeyXCWDTLQJXSBMRG-QGZVFWFLSA-N
XLogP3.89
TPSA54.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-aminobutan-2-yl]-N-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine?
The IUPAC name of 1-[(2R)-4-aminobutan-2-yl]-N-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine (CID 68969363) is 1-[(2R)-4-aminobutan-2-yl]-N-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine.
What is the SMILES notation for 1-[(2R)-4-aminobutan-2-yl]-N-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine?
The canonical SMILES for 1-[(2R)-4-aminobutan-2-yl]-N-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine is C[C@H](CCN)N1CCC(N(Cc2cccnc2)c2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of 1-[(2R)-4-aminobutan-2-yl]-N-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine?
The InChIKey is XCWDTLQJXSBMRG-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H30F2N4O/c1-17(8-11-25)27-13-9-20(10-14-27)28(16-18-3-2-12-26-15-18)19-4-6-21(7-5-19)29-22(23)24/h2-7,12,15,17,20,22H,8-11,13-14,16,25H2,1H3/t17-/m1/s1.
What are the key properties of 1-[(2R)-4-aminobutan-2-yl]-N-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine?
1-[(2R)-4-aminobutan-2-yl]-N-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine has a molecular weight of 404.51 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-aminobutan-2-yl]-N-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 68969363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).