1-[[6-[[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

C24H25F3N2O4 — CID 176999795

IUPAC1-[[6-[[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(C(F)(F)F)cnc1COc1ccc2c(c1)CCC(CN1CC(C(=O)O)C1)=C2C
InChIInChI=1S/C24H25F3N2O4/c1-14-16(10-29-11-17(12-29)23(30)31)4-3-15-7-19(5-6-20(14)15)33-13-21-22(32-2)8-18(9-28-21)24(25,26)27/h5-9,17H,3-4,10-13H2,1-2H3,(H,30,31)
InChIKeyJRYGIBKCSLFSJN-UHFFFAOYSA-N
MW462.47 g/mol
LogP4.42
Rot. Bonds7

About 1-[[6-[[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[6-[[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 176999795) has the molecular formula C24H25F3N2O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 1-[[6-[[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID176999795
Molecular FormulaC24H25F3N2O4
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Name1-[[6-[[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(C(F)(F)F)cnc1COc1ccc2c(c1)CCC(CN1CC(C(=O)O)C1)=C2C
InChIInChI=1S/C24H25F3N2O4/c1-14-16(10-29-11-17(12-29)23(30)31)4-3-15-7-19(5-6-20(14)15)33-13-21-22(32-2)8-18(9-28-21)24(25,26)27/h5-9,17H,3-4,10-13H2,1-2H3,(H,30,31)
InChIKeyJRYGIBKCSLFSJN-UHFFFAOYSA-N
XLogP4.42
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999694
1-[[6-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999824
1-[[6-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121630
1-[[6-[(4-cyano-5-methoxy-2-pyridinyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999807
1-[[1-methyl-6-[3-[4-(trifluoromethyl)phenyl]propoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 66853403
N-methyl-1-[[1-methyl-6-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide
CID 176999909
1-[[6-[(2-methoxy-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 67194979
1-[[6-[[4-cyano-5-(trifluoromethyl)-2-pyridinyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999848
1-[[6-[3-[2,5-bis(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 87179922
1-[[6-[(2-methoxy-4-propylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrate
CID 66694477
1-[[6-[(2-methoxy-6-propyl-4-pyridinyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999817
1-[[6-[[4-(4-fluorophenyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121597

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[6-[[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 176999795) is 1-[[6-[[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[6-[[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[6-[[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is COc1cc(C(F)(F)F)cnc1COc1ccc2c(c1)CCC(CN1CC(C(=O)O)C1)=C2C.
What is the InChIKey of 1-[[6-[[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is JRYGIBKCSLFSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O4/c1-14-16(10-29-11-17(12-29)23(30)31)4-3-15-7-19(5-6-20(14)15)33-13-21-22(32-2)8-18(9-28-21)24(25,26)27/h5-9,17H,3-4,10-13H2,1-2H3,(H,30,31).
What are the key properties of 1-[[6-[[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[6-[[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 462.47 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 176999795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).