2-methyl-2-[[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid

C24H23F3N2O5 — CID 23132840

IUPAC2-methyl-2-[[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
SMILESCc1c(OCC(F)(F)F)ccnc1COc1c(C(=O)NC(C)(C)C(=O)O)ccc2ccccc12
InChIInChI=1S/C24H23F3N2O5/c1-14-18(28-11-10-19(14)34-13-24(25,26)27)12-33-20-16-7-5-4-6-15(16)8-9-17(20)21(30)29-23(2,3)22(31)32/h4-11H,12-13H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyCJLWENHCOHHAJB-UHFFFAOYSA-N
MW476.45 g/mol
LogP4.66
Rot. Bonds8

About 2-methyl-2-[[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid

2-methyl-2-[[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid (PubChem CID 23132840) has the molecular formula C24H23F3N2O5 and a molecular weight of 476.45 g/mol. Its IUPAC name is 2-methyl-2-[[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
PubChem CID23132840
Molecular FormulaC24H23F3N2O5
Molecular Weight476.45 g/mol
Exact Mass476.16
IUPAC Name2-methyl-2-[[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
SMILESCc1c(OCC(F)(F)F)ccnc1COc1c(C(=O)NC(C)(C)C(=O)O)ccc2ccccc12
InChIInChI=1S/C24H23F3N2O5/c1-14-18(28-11-10-19(14)34-13-24(25,26)27)12-33-20-16-7-5-4-6-15(16)8-9-17(20)21(30)29-23(2,3)22(31)32/h4-11H,12-13H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyCJLWENHCOHHAJB-UHFFFAOYSA-N
XLogP4.66
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid (CID 23132840) is 2-methyl-2-[[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid is Cc1c(OCC(F)(F)F)ccnc1COc1c(C(=O)NC(C)(C)C(=O)O)ccc2ccccc12.
What is the InChIKey of 2-methyl-2-[[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
The InChIKey is CJLWENHCOHHAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O5/c1-14-18(28-11-10-19(14)34-13-24(25,26)27)12-33-20-16-7-5-4-6-15(16)8-9-17(20)21(30)29-23(2,3)22(31)32/h4-11H,12-13H2,1-3H3,(H,29,30)(H,31,32).
What are the key properties of 2-methyl-2-[[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
2-methyl-2-[[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid has a molecular weight of 476.45 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23132840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).