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

C26H32F3N3O3 — CID 135312153

IUPAC2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(c1ccc(C(F)(F)F)cc1)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C26H32F3N3O3/c27-26(28,29)20-10-7-18(8-11-20)23(25(33)34)32-15-13-22(17-32)35-16-3-1-2-6-21-12-9-19-5-4-14-30-24(19)31-21/h7-12,22-23H,1-6,13-17H2,(H,30,31)(H,33,34)/t22-,23?/m1/s1
InChIKeyFOWPQYUWZJAFCL-WTQRLHSKSA-N
MW491.55 g/mol
LogP5.09
Rot. Bonds10

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

2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 135312153) has the molecular formula C26H32F3N3O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID135312153
Molecular FormulaC26H32F3N3O3
Molecular Weight491.55 g/mol
Exact Mass491.24
IUPAC Name2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(c1ccc(C(F)(F)F)cc1)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C26H32F3N3O3/c27-26(28,29)20-10-7-18(8-11-20)23(25(33)34)32-15-13-22(17-32)35-16-3-1-2-6-21-12-9-19-5-4-14-30-24(19)31-21/h7-12,22-23H,1-6,13-17H2,(H,30,31)(H,33,34)/t22-,23?/m1/s1
InChIKeyFOWPQYUWZJAFCL-WTQRLHSKSA-N
XLogP5.09
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 135312153) is 2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is O=C(O)C(c1ccc(C(F)(F)F)cc1)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of 2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is FOWPQYUWZJAFCL-WTQRLHSKSA-N. The full InChI is InChI=1S/C26H32F3N3O3/c27-26(28,29)20-10-7-18(8-11-20)23(25(33)34)32-15-13-22(17-32)35-16-3-1-2-6-21-12-9-19-5-4-14-30-24(19)31-21/h7-12,22-23H,1-6,13-17H2,(H,30,31)(H,33,34)/t22-,23?/m1/s1.
What are the key properties of 2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 491.55 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 135312153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).