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

C25H23F3N2O3 — CID 176999728

IUPAC1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc(C(F)(F)F)c(C#N)c3)ccc21
InChIInChI=1S/C25H23F3N2O3/c1-15-18(11-30-12-20(13-30)24(31)32)4-3-17-9-21(5-6-22(15)17)33-14-16-2-7-23(25(26,27)28)19(8-16)10-29/h2,5-9,20H,3-4,11-14H2,1H3,(H,31,32)
InChIKeyLENFQTGNHKSNPF-UHFFFAOYSA-N
MW456.46 g/mol
LogP4.89
Rot. Bonds6

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

1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 176999728) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID176999728
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Name1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc(C(F)(F)F)c(C#N)c3)ccc21
InChIInChI=1S/C25H23F3N2O3/c1-15-18(11-30-12-20(13-30)24(31)32)4-3-17-9-21(5-6-22(15)17)33-14-16-2-7-23(25(26,27)28)19(8-16)10-29/h2,5-9,20H,3-4,11-14H2,1H3,(H,31,32)
InChIKeyLENFQTGNHKSNPF-UHFFFAOYSA-N
XLogP4.89
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide
CID 176999810
1-[[6-[(4-chloro-3-cyanophenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999684
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-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121630
1-[[1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999694
1-[[6-[[4-(4-fluorophenyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121597
1-[[1-methyl-6-(quinolin-7-ylmethoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121242
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-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide
CID 176999697
1-[[6-[(4-cyano-5-methoxy-2-pyridinyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999807
1-[[6-[3-[4-chloro-3-(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121425
1-[[1-methyl-6-[3-[4-(trifluoromethyl)phenyl]propoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 66853403

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 176999728) is 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc(C(F)(F)F)c(C#N)c3)ccc21.
What is the InChIKey of 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is LENFQTGNHKSNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c1-15-18(11-30-12-20(13-30)24(31)32)4-3-17-9-21(5-6-22(15)17)33-14-16-2-7-23(25(26,27)28)19(8-16)10-29/h2,5-9,20H,3-4,11-14H2,1H3,(H,31,32).
What are the key properties of 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 456.46 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 176999728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).