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

C25H29F4N3O3 — CID 134394720

IUPAC(2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(N[C@@H](CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H29F4N3O3/c26-19-14-17(13-18(15-19)25(27,28)29)23(33)32-21(24(34)35)9-5-3-1-2-4-8-20-11-10-16-7-6-12-30-22(16)31-20/h10-11,13-15,21H,1-9,12H2,(H,30,31)(H,32,33)(H,34,35)/t21-/m0/s1
InChIKeyKEIIDCQCQVBIBH-NRFANRHFSA-N
MW495.52 g/mol
LogP5.36
Rot. Bonds11

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

(2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 134394720) has the molecular formula C25H29F4N3O3 and a molecular weight of 495.52 g/mol. Its IUPAC name is (2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID134394720
Molecular FormulaC25H29F4N3O3
Molecular Weight495.52 g/mol
Exact Mass495.21
IUPAC Name(2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(N[C@@H](CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H29F4N3O3/c26-19-14-17(13-18(15-19)25(27,28)29)23(33)32-21(24(34)35)9-5-3-1-2-4-8-20-11-10-16-7-6-12-30-22(16)31-20/h10-11,13-15,21H,1-9,12H2,(H,30,31)(H,32,33)(H,34,35)/t21-/m0/s1
InChIKeyKEIIDCQCQVBIBH-NRFANRHFSA-N
XLogP5.36
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 134394720) is (2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for (2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is O=C(N[C@@H](CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is KEIIDCQCQVBIBH-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29F4N3O3/c26-19-14-17(13-18(15-19)25(27,28)29)23(33)32-21(24(34)35)9-5-3-1-2-4-8-20-11-10-16-7-6-12-30-22(16)31-20/h10-11,13-15,21H,1-9,12H2,(H,30,31)(H,32,33)(H,34,35)/t21-/m0/s1.
What are the key properties of (2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
(2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 495.52 g/mol, XLogP of 5.36, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 134394720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).