(2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]butanoic acid

C27H31F5N4O3 — CID 146209195

IUPAC(2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]butanoic acid
SMILESO=C(N[C@@H](CCN1CCC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H31F5N4O3/c28-20-14-18(13-19(15-20)27(30,31)32)24(37)35-22(25(38)39)7-12-36-11-2-8-26(29,16-36)9-6-21-5-4-17-3-1-10-33-23(17)34-21/h4-5,13-15,22H,1-3,6-12,16H2,(H,33,34)(H,35,37)(H,38,39)/t22-,26+/m0/s1
InChIKeyWROYHHNIXHYTJY-BKMJKUGQSA-N
MW554.56 g/mol
LogP4.61
Rot. Bonds9

About (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]butanoic acid

(2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]butanoic acid (PubChem CID 146209195) has the molecular formula C27H31F5N4O3 and a molecular weight of 554.56 g/mol. Its IUPAC name is (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]butanoic acid
PubChem CID146209195
Molecular FormulaC27H31F5N4O3
Molecular Weight554.56 g/mol
Exact Mass554.23
IUPAC Name(2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]butanoic acid
SMILESO=C(N[C@@H](CCN1CCC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H31F5N4O3/c28-20-14-18(13-19(15-20)27(30,31)32)24(37)35-22(25(38)39)7-12-36-11-2-8-26(29,16-36)9-6-21-5-4-17-3-1-10-33-23(17)34-21/h4-5,13-15,22H,1-3,6-12,16H2,(H,33,34)(H,35,37)(H,38,39)/t22-,26+/m0/s1
InChIKeyWROYHHNIXHYTJY-BKMJKUGQSA-N
XLogP4.61
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.56
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]butanoic acid (CID 146209195) is (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]butanoic acid is O=C(N[C@@H](CCN1CCC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]butanoic acid?
The InChIKey is WROYHHNIXHYTJY-BKMJKUGQSA-N. The full InChI is InChI=1S/C27H31F5N4O3/c28-20-14-18(13-19(15-20)27(30,31)32)24(37)35-22(25(38)39)7-12-36-11-2-8-26(29,16-36)9-6-21-5-4-17-3-1-10-33-23(17)34-21/h4-5,13-15,22H,1-3,6-12,16H2,(H,33,34)(H,35,37)(H,38,39)/t22-,26+/m0/s1.
What are the key properties of (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]butanoic acid?
(2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]butanoic acid has a molecular weight of 554.56 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 146209195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).