1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide

C26H26F3N3O2 — CID 176999810

IUPAC1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(CC2=C(C)c3ccc(OCc4ccc(C(F)(F)F)c(C#N)c4)cc3CC2)C1
InChIInChI=1S/C26H26F3N3O2/c1-16-19(12-32-13-21(14-32)25(33)31-2)5-4-18-10-22(6-7-23(16)18)34-15-17-3-8-24(26(27,28)29)20(9-17)11-30/h3,6-10,21H,4-5,12-15H2,1-2H3,(H,31,33)
InChIKeyQIOXBIOYKJSBRT-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.55
Rot. Bonds6

About 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide

1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide (PubChem CID 176999810) has the molecular formula C26H26F3N3O2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide
PubChem CID176999810
Molecular FormulaC26H26F3N3O2
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC Name1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide
SMILESCNC(=O)C1CN(CC2=C(C)c3ccc(OCc4ccc(C(F)(F)F)c(C#N)c4)cc3CC2)C1
InChIInChI=1S/C26H26F3N3O2/c1-16-19(12-32-13-21(14-32)25(33)31-2)5-4-18-10-22(6-7-23(16)18)34-15-17-3-8-24(26(27,28)29)20(9-17)11-30/h3,6-10,21H,4-5,12-15H2,1-2H3,(H,31,33)
InChIKeyQIOXBIOYKJSBRT-UHFFFAOYSA-N
XLogP4.55
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.55
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]azetidine-3-carboxylic acid
CID 176999728
1-[[6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide
CID 176999697
N-methyl-1-[[1-methyl-6-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide
CID 176999909
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
N-methyl-1-[[1-methyl-6-[(6-propan-2-yl-3-pyridinyl)methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide
CID 176999819
1-[[6-[[3-chloro-4-(2-methylpropyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide
CID 176999671
1-[[1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999694
1-[[6-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121630
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

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]-N-methylazetidine-3-carboxamide?
The IUPAC name of 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide (CID 176999810) is 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide.
What is the SMILES notation for 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide?
The canonical SMILES for 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide is CNC(=O)C1CN(CC2=C(C)c3ccc(OCc4ccc(C(F)(F)F)c(C#N)c4)cc3CC2)C1.
What is the InChIKey of 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide?
The InChIKey is QIOXBIOYKJSBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O2/c1-16-19(12-32-13-21(14-32)25(33)31-2)5-4-18-10-22(6-7-23(16)18)34-15-17-3-8-24(26(27,28)29)20(9-17)11-30/h3,6-10,21H,4-5,12-15H2,1-2H3,(H,31,33).
What are the key properties of 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide?
1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]-N-methylazetidine-3-carboxamide has a molecular weight of 469.51 g/mol, XLogP of 4.55, 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]-N-methylazetidine-3-carboxamide is sourced from PubChem (CID 176999810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).