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

C28H36F3N3O2 — CID 42606702

IUPACmethyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)CC(CC1CCN(CCCc2ccc3c(n2)NCCC3)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H36F3N3O2/c1-36-26(35)19-23(22-5-2-7-24(18-22)28(29,30)31)17-20-11-15-34(16-12-20)14-4-8-25-10-9-21-6-3-13-32-27(21)33-25/h2,5,7,9-10,18,20,23H,3-4,6,8,11-17,19H2,1H3,(H,32,33)
InChIKeyWWTMRYJMHRFTKS-UHFFFAOYSA-N
MW503.61 g/mol
LogP5.84
Rot. Bonds9

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

methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]butanoate (PubChem CID 42606702) has the molecular formula C28H36F3N3O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]butanoate
PubChem CID42606702
Molecular FormulaC28H36F3N3O2
Molecular Weight503.61 g/mol
Exact Mass503.28
IUPAC Namemethyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)CC(CC1CCN(CCCc2ccc3c(n2)NCCC3)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H36F3N3O2/c1-36-26(35)19-23(22-5-2-7-24(18-22)28(29,30)31)17-20-11-15-34(16-12-20)14-4-8-25-10-9-21-6-3-13-32-27(21)33-25/h2,5,7,9-10,18,20,23H,3-4,6,8,11-17,19H2,1H3,(H,32,33)
InChIKeyWWTMRYJMHRFTKS-UHFFFAOYSA-N
XLogP5.84
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate
CID 42606704
methyl 3-[3-(1-methoxy-2-methylpropan-2-yl)oxyphenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 130454065
methyl 3-[3-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 130454081
methyl 3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 130454038
(2R)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 150824094
1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-4-carboxamide
CID 175876666
3-phenyl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methoxy]propanoic acid
CID 174204346
methyl 4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(oxetan-3-ylmethoxy)phenyl]butanoate
CID 156565007
methyl 3-quinolin-3-yl-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoate
CID 42605776
3-(3-fluorophenyl)-5-oxo-5-[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]hydrazinyl]pentanoic acid
CID 59988687
ethyl 3-phenyl-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoate
CID 175693876
tert-butyl 3-[3-(3-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 134279846

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]butanoate (CID 42606702) is methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]butanoate is COC(=O)CC(CC1CCN(CCCc2ccc3c(n2)NCCC3)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]butanoate?
The InChIKey is WWTMRYJMHRFTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O2/c1-36-26(35)19-23(22-5-2-7-24(18-22)28(29,30)31)17-20-11-15-34(16-12-20)14-4-8-25-10-9-21-6-3-13-32-27(21)33-25/h2,5,7,9-10,18,20,23H,3-4,6,8,11-17,19H2,1H3,(H,32,33).
What are the key properties of methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]butanoate?
methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]butanoate has a molecular weight of 503.61 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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)propyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 42606702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).