4-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

C24H23F3N4O3 — CID 159158045

IUPAC4-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1CC[C@@H](Oc3cccc(C(F)(F)F)c3)[C@@H](OCC)C1)cc(=O)n2C
InChIInChI=1S/C24H23F3N4O3/c1-4-33-20-14-31(11-10-19(20)34-16-7-5-6-15(12-16)24(25,26)27)18-13-22(32)30(3)17-8-9-21(28-2)29-23(17)18/h5-9,12-13,19-20H,4,10-11,14H2,1,3H3/t19-,20+/m1/s1
InChIKeyKKDGPLOCQXKZNM-UXHICEINSA-N
MW472.47 g/mol
LogP4.57
Rot. Bonds5

About 4-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

4-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (PubChem CID 159158045) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is 4-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name4-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
PubChem CID159158045
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name4-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1CC[C@@H](Oc3cccc(C(F)(F)F)c3)[C@@H](OCC)C1)cc(=O)n2C
InChIInChI=1S/C24H23F3N4O3/c1-4-33-20-14-31(11-10-19(20)34-16-7-5-6-15(12-16)24(25,26)27)18-13-22(32)30(3)17-8-9-21(28-2)29-23(17)18/h5-9,12-13,19-20H,4,10-11,14H2,1,3H3/t19-,20+/m1/s1
InChIKeyKKDGPLOCQXKZNM-UXHICEINSA-N
XLogP4.57
TPSA60.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The IUPAC name of 4-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (CID 159158045) is 4-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.
What is the SMILES notation for 4-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The canonical SMILES for 4-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1CC[C@@H](Oc3cccc(C(F)(F)F)c3)[C@@H](OCC)C1)cc(=O)n2C.
What is the InChIKey of 4-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The InChIKey is KKDGPLOCQXKZNM-UXHICEINSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-4-33-20-14-31(11-10-19(20)34-16-7-5-6-15(12-16)24(25,26)27)18-13-22(32)30(3)17-8-9-21(28-2)29-23(17)18/h5-9,12-13,19-20H,4,10-11,14H2,1,3H3/t19-,20+/m1/s1.
What are the key properties of 4-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
4-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 472.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-ethoxy-4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 159158045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).