2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

C27H31F3N4O3 — CID 135312349

IUPAC2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(c1ccc(C(F)(F)F)cc1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)NCCC4)CC2)C1
InChIInChI=1S/C27H31F3N4O3/c28-27(29,30)21-6-3-18(4-7-21)23(26(36)37)34-15-20(16-34)25(35)33-12-9-17(10-13-33)14-22-8-5-19-2-1-11-31-24(19)32-22/h3-8,17,20,23H,1-2,9-16H2,(H,31,32)(H,36,37)
InChIKeyXHRTXNDXLGJCDE-UHFFFAOYSA-N
MW516.56 g/mol
LogP4.00
Rot. Bonds6

About 2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 135312349) has the molecular formula C27H31F3N4O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is 2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID135312349
Molecular FormulaC27H31F3N4O3
Molecular Weight516.56 g/mol
Exact Mass516.23
IUPAC Name2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(c1ccc(C(F)(F)F)cc1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)NCCC4)CC2)C1
InChIInChI=1S/C27H31F3N4O3/c28-27(29,30)21-6-3-18(4-7-21)23(26(36)37)34-15-20(16-34)25(35)33-12-9-17(10-13-33)14-22-8-5-19-2-1-11-31-24(19)32-22/h3-8,17,20,23H,1-2,9-16H2,(H,31,32)(H,36,37)
InChIKeyXHRTXNDXLGJCDE-UHFFFAOYSA-N
XLogP4.00
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 9984136
CID 9984136
CID 10049569
CID 10049569
CID 10007574
CID 10007574
CID 10111539
CID 10111539
CID 18346107
CID 18346107
CID 20691527
CID 20691527
CID 21967988
CID 21967988
CID 21967996
CID 21967996
CID 44461393
CID 44461393
CID 10254053
CID 10254053
CID 44296579
CID 44296579
CID 44296580
CID 44296580

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 135312349) is 2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is O=C(O)C(c1ccc(C(F)(F)F)cc1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)NCCC4)CC2)C1.
What is the InChIKey of 2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is XHRTXNDXLGJCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O3/c28-27(29,30)21-6-3-18(4-7-21)23(26(36)37)34-15-20(16-34)25(35)33-12-9-17(10-13-33)14-22-8-5-19-2-1-11-31-24(19)32-22/h3-8,17,20,23H,1-2,9-16H2,(H,31,32)(H,36,37).
What are the key properties of 2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 516.56 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 135312349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).