N-[(4-bromo-2,3-difluorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine

C23H25BrF2N4O — CID 164625458

IUPACN-[(4-bromo-2,3-difluorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine
SMILESCOc1ccc2nccc(CCN3CCC(NCc4ccc(Br)c(F)c4F)CC3)c2n1
InChIInChI=1S/C23H25BrF2N4O/c1-31-20-5-4-19-23(29-20)15(6-10-27-19)7-11-30-12-8-17(9-13-30)28-14-16-2-3-18(24)22(26)21(16)25/h2-6,10,17,28H,7-9,11-14H2,1H3
InChIKeyBEOSXWIEPVUVCZ-UHFFFAOYSA-N
MW491.38 g/mol
LogP4.48
Rot. Bonds7

About N-[(4-bromo-2,3-difluorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine

N-[(4-bromo-2,3-difluorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine (PubChem CID 164625458) has the molecular formula C23H25BrF2N4O and a molecular weight of 491.38 g/mol. Its IUPAC name is N-[(4-bromo-2,3-difluorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(4-bromo-2,3-difluorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine
PubChem CID164625458
Molecular FormulaC23H25BrF2N4O
Molecular Weight491.38 g/mol
Exact Mass490.12
IUPAC NameN-[(4-bromo-2,3-difluorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine
SMILESCOc1ccc2nccc(CCN3CCC(NCc4ccc(Br)c(F)c4F)CC3)c2n1
InChIInChI=1S/C23H25BrF2N4O/c1-31-20-5-4-19-23(29-20)15(6-10-27-19)7-11-30-12-8-17(9-13-30)28-14-16-2-3-18(24)22(26)21(16)25/h2-6,10,17,28H,7-9,11-14H2,1H3
InChIKeyBEOSXWIEPVUVCZ-UHFFFAOYSA-N
XLogP4.48
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2,3-difluorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine?
The IUPAC name of N-[(4-bromo-2,3-difluorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine (CID 164625458) is N-[(4-bromo-2,3-difluorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine.
What is the SMILES notation for N-[(4-bromo-2,3-difluorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine?
The canonical SMILES for N-[(4-bromo-2,3-difluorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine is COc1ccc2nccc(CCN3CCC(NCc4ccc(Br)c(F)c4F)CC3)c2n1.
What is the InChIKey of N-[(4-bromo-2,3-difluorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine?
The InChIKey is BEOSXWIEPVUVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrF2N4O/c1-31-20-5-4-19-23(29-20)15(6-10-27-19)7-11-30-12-8-17(9-13-30)28-14-16-2-3-18(24)22(26)21(16)25/h2-6,10,17,28H,7-9,11-14H2,1H3.
What are the key properties of N-[(4-bromo-2,3-difluorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine?
N-[(4-bromo-2,3-difluorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine has a molecular weight of 491.38 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2,3-difluorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine is sourced from PubChem (CID 164625458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).