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

C27H31F3N4O3 — CID 135312417

IUPAC2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(c1ccc(C(F)(F)F)cc1)N1CCC(C(=O)N2CCC(c3ccc4c(n3)NCCC4)CC2)C1
InChIInChI=1S/C27H31F3N4O3/c28-27(29,30)21-6-3-18(4-7-21)23(26(36)37)34-15-11-20(16-34)25(35)33-13-9-17(10-14-33)22-8-5-19-2-1-12-31-24(19)32-22/h3-8,17,20,23H,1-2,9-16H2,(H,31,32)(H,36,37)
InChIKeySSLJSANISRXXAD-UHFFFAOYSA-N
MW516.56 g/mol
LogP4.31
Rot. Bonds5

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

2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 135312417) 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-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID135312417
Molecular FormulaC27H31F3N4O3
Molecular Weight516.56 g/mol
Exact Mass516.23
IUPAC Name2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(c1ccc(C(F)(F)F)cc1)N1CCC(C(=O)N2CCC(c3ccc4c(n3)NCCC4)CC2)C1
InChIInChI=1S/C27H31F3N4O3/c28-27(29,30)21-6-3-18(4-7-21)23(26(36)37)34-15-11-20(16-34)25(35)33-13-9-17(10-14-33)22-8-5-19-2-1-12-31-24(19)32-22/h3-8,17,20,23H,1-2,9-16H2,(H,31,32)(H,36,37)
InChIKeySSLJSANISRXXAD-UHFFFAOYSA-N
XLogP4.31
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 135312417) is 2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-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-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is O=C(O)C(c1ccc(C(F)(F)F)cc1)N1CCC(C(=O)N2CCC(c3ccc4c(n3)NCCC4)CC2)C1.
What is the InChIKey of 2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is SSLJSANISRXXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O3/c28-27(29,30)21-6-3-18(4-7-21)23(26(36)37)34-15-11-20(16-34)25(35)33-13-9-17(10-14-33)22-8-5-19-2-1-12-31-24(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-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 516.56 g/mol, XLogP of 4.31, 5 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-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 135312417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).