(3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]butanoic acid

C32H33ClFN3O5 — CID 50995872

IUPAC(3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]butanoic acid
SMILESC[C@H](CC(=O)O)Oc1ccccc1-c1ccc(C(=O)N2CCC(N3C(=O)C(C)(C)Cc4ncc(Cl)cc43)CC2)c(F)c1
InChIInChI=1S/C32H33ClFN3O5/c1-19(14-29(38)39)42-28-7-5-4-6-23(28)20-8-9-24(25(34)15-20)30(40)36-12-10-22(11-13-36)37-27-16-21(33)18-35-26(27)17-32(2,3)31(37)41/h4-9,15-16,18-19,22H,10-14,17H2,1-3H3,(H,38,39)/t19-/m1/s1
InChIKeyAIHAKBKDWHOLST-LJQANCHMSA-N
MW594.08 g/mol
LogP6.00
Rot. Bonds7

About (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]butanoic acid

(3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]butanoic acid (PubChem CID 50995872) has the molecular formula C32H33ClFN3O5 and a molecular weight of 594.08 g/mol. Its IUPAC name is (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]butanoic acid
PubChem CID50995872
Molecular FormulaC32H33ClFN3O5
Molecular Weight594.08 g/mol
Exact Mass593.21
IUPAC Name(3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]butanoic acid
SMILESC[C@H](CC(=O)O)Oc1ccccc1-c1ccc(C(=O)N2CCC(N3C(=O)C(C)(C)Cc4ncc(Cl)cc43)CC2)c(F)c1
InChIInChI=1S/C32H33ClFN3O5/c1-19(14-29(38)39)42-28-7-5-4-6-23(28)20-8-9-24(25(34)15-20)30(40)36-12-10-22(11-13-36)37-27-16-21(33)18-35-26(27)17-32(2,3)31(37)41/h4-9,15-16,18-19,22H,10-14,17H2,1-3H3,(H,38,39)/t19-/m1/s1
InChIKeyAIHAKBKDWHOLST-LJQANCHMSA-N
XLogP6.00
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.08
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]butanoic acid?
The IUPAC name of (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]butanoic acid (CID 50995872) is (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]butanoic acid.
What is the SMILES notation for (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]butanoic acid?
The canonical SMILES for (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]butanoic acid is C[C@H](CC(=O)O)Oc1ccccc1-c1ccc(C(=O)N2CCC(N3C(=O)C(C)(C)Cc4ncc(Cl)cc43)CC2)c(F)c1.
What is the InChIKey of (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]butanoic acid?
The InChIKey is AIHAKBKDWHOLST-LJQANCHMSA-N. The full InChI is InChI=1S/C32H33ClFN3O5/c1-19(14-29(38)39)42-28-7-5-4-6-23(28)20-8-9-24(25(34)15-20)30(40)36-12-10-22(11-13-36)37-27-16-21(33)18-35-26(27)17-32(2,3)31(37)41/h4-9,15-16,18-19,22H,10-14,17H2,1-3H3,(H,38,39)/t19-/m1/s1.
What are the key properties of (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]butanoic acid?
(3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]butanoic acid has a molecular weight of 594.08 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[4-[4-(7-chloro-3,3-dimethyl-2-oxo-4H-1,5-naphthyridin-1-yl)piperidine-1-carbonyl]-3-fluorophenyl]phenoxy]butanoic acid is sourced from PubChem (CID 50995872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).