(3S)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]nonanoic acid

C24H29F3N2O2 — CID 122499703

IUPAC(3S)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]nonanoic acid
SMILESO=C(O)C[C@H](CCCCCCc1ccc2c(n1)NCCC2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H29F3N2O2/c25-24(26,27)20-10-5-8-18(15-20)19(16-22(30)31)7-3-1-2-4-11-21-13-12-17-9-6-14-28-23(17)29-21/h5,8,10,12-13,15,19H,1-4,6-7,9,11,14,16H2,(H,28,29)(H,30,31)/t19-/m0/s1
InChIKeyYSRHKDWMDJOMGD-IBGZPJMESA-N
MW434.50 g/mol
LogP6.21
Rot. Bonds10

About (3S)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]nonanoic acid

(3S)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]nonanoic acid (PubChem CID 122499703) has the molecular formula C24H29F3N2O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is (3S)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]nonanoic acid.

Molecular Properties

Compound Name(3S)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]nonanoic acid
PubChem CID122499703
Molecular FormulaC24H29F3N2O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name(3S)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]nonanoic acid
SMILESO=C(O)C[C@H](CCCCCCc1ccc2c(n1)NCCC2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H29F3N2O2/c25-24(26,27)20-10-5-8-18(15-20)19(16-22(30)31)7-3-1-2-4-11-21-13-12-17-9-6-14-28-23(17)29-21/h5,8,10,12-13,15,19H,1-4,6-7,9,11,14,16H2,(H,28,29)(H,30,31)/t19-/m0/s1
InChIKeyYSRHKDWMDJOMGD-IBGZPJMESA-N
XLogP6.21
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3S)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]nonanoic acid?
The IUPAC name of (3S)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]nonanoic acid (CID 122499703) is (3S)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]nonanoic acid.
What is the SMILES notation for (3S)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]nonanoic acid?
The canonical SMILES for (3S)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]nonanoic acid is O=C(O)C[C@H](CCCCCCc1ccc2c(n1)NCCC2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3S)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]nonanoic acid?
The InChIKey is YSRHKDWMDJOMGD-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29F3N2O2/c25-24(26,27)20-10-5-8-18(15-20)19(16-22(30)31)7-3-1-2-4-11-21-13-12-17-9-6-14-28-23(17)29-21/h5,8,10,12-13,15,19H,1-4,6-7,9,11,14,16H2,(H,28,29)(H,30,31)/t19-/m0/s1.
What are the key properties of (3S)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]nonanoic acid?
(3S)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]nonanoic acid has a molecular weight of 434.50 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]nonanoic acid is sourced from PubChem (CID 122499703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).