methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]butanoate

C28H34F3N3O4 — CID 42606703

IUPACmethyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]butanoate
SMILESCOC(=O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H34F3N3O4/c1-37-26(36)18-22(20-5-9-24(10-6-20)38-28(29,30)31)17-19-12-15-34(16-13-19)25(35)11-8-23-7-4-21-3-2-14-32-27(21)33-23/h4-7,9-10,19,22H,2-3,8,11-18H2,1H3,(H,32,33)
InChIKeyMJJCFHBCLZVNSQ-UHFFFAOYSA-N
MW533.59 g/mol
LogP5.25
Rot. Bonds9

About methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]butanoate

methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]butanoate (PubChem CID 42606703) has the molecular formula C28H34F3N3O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]butanoate
PubChem CID42606703
Molecular FormulaC28H34F3N3O4
Molecular Weight533.59 g/mol
Exact Mass533.25
IUPAC Namemethyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]butanoate
SMILESCOC(=O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H34F3N3O4/c1-37-26(36)18-22(20-5-9-24(10-6-20)38-28(29,30)31)17-19-12-15-34(16-13-19)25(35)11-8-23-7-4-21-3-2-14-32-27(21)33-23/h4-7,9-10,19,22H,2-3,8,11-18H2,1H3,(H,32,33)
InChIKeyMJJCFHBCLZVNSQ-UHFFFAOYSA-N
XLogP5.25
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]butanoate?
The IUPAC name of methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]butanoate (CID 42606703) is methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]butanoate.
What is the SMILES notation for methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]butanoate?
The canonical SMILES for methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]butanoate is COC(=O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]butanoate?
The InChIKey is MJJCFHBCLZVNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O4/c1-37-26(36)18-22(20-5-9-24(10-6-20)38-28(29,30)31)17-19-12-15-34(16-13-19)25(35)11-8-23-7-4-21-3-2-14-32-27(21)33-23/h4-7,9-10,19,22H,2-3,8,11-18H2,1H3,(H,32,33).
What are the key properties of methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]butanoate?
methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]butanoate has a molecular weight of 533.59 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]butanoate is sourced from PubChem (CID 42606703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).