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

C23H25F2IN4O — CID 164623699

IUPACN-[(2,3-difluoro-4-iodophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine
SMILESCOc1ccc2nccc(CCN3CCC(NCc4ccc(I)c(F)c4F)CC3)c2n1
InChIInChI=1S/C23H25F2IN4O/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(26)22(25)21(16)24/h2-6,10,17,28H,7-9,11-14H2,1H3
InChIKeyIJZXBWJKPBRXAR-UHFFFAOYSA-N
MW538.38 g/mol
LogP4.32
Rot. Bonds7

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

N-[(2,3-difluoro-4-iodophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine (PubChem CID 164623699) has the molecular formula C23H25F2IN4O and a molecular weight of 538.38 g/mol. Its IUPAC name is N-[(2,3-difluoro-4-iodophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(2,3-difluoro-4-iodophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine
PubChem CID164623699
Molecular FormulaC23H25F2IN4O
Molecular Weight538.38 g/mol
Exact Mass538.10
IUPAC NameN-[(2,3-difluoro-4-iodophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine
SMILESCOc1ccc2nccc(CCN3CCC(NCc4ccc(I)c(F)c4F)CC3)c2n1
InChIInChI=1S/C23H25F2IN4O/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(26)22(25)21(16)24/h2-6,10,17,28H,7-9,11-14H2,1H3
InChIKeyIJZXBWJKPBRXAR-UHFFFAOYSA-N
XLogP4.32
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.38
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-difluoro-4-iodophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine?
The IUPAC name of N-[(2,3-difluoro-4-iodophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine (CID 164623699) is N-[(2,3-difluoro-4-iodophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine.
What is the SMILES notation for N-[(2,3-difluoro-4-iodophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine?
The canonical SMILES for N-[(2,3-difluoro-4-iodophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine is COc1ccc2nccc(CCN3CCC(NCc4ccc(I)c(F)c4F)CC3)c2n1.
What is the InChIKey of N-[(2,3-difluoro-4-iodophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine?
The InChIKey is IJZXBWJKPBRXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2IN4O/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(26)22(25)21(16)24/h2-6,10,17,28H,7-9,11-14H2,1H3.
What are the key properties of N-[(2,3-difluoro-4-iodophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine?
N-[(2,3-difluoro-4-iodophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine has a molecular weight of 538.38 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-difluoro-4-iodophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine is sourced from PubChem (CID 164623699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).