N-(2,2-dimethylpropyl)-N-methyl-1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide

C26H37F3N2O2 — CID 170710329

IUPACN-(2,2-dimethylpropyl)-N-methyl-1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide
SMILESC[C@H]1Cc2cc(OCCCC(F)(F)F)ccc2C=C1CN1CC(C(=O)N(C)CC(C)(C)C)C1
InChIInChI=1S/C26H37F3N2O2/c1-18-11-20-13-23(33-10-6-9-26(27,28)29)8-7-19(20)12-21(18)14-31-15-22(16-31)24(32)30(5)17-25(2,3)4/h7-8,12-13,18,22H,6,9-11,14-17H2,1-5H3/t18-/m0/s1
InChIKeyBVRRCNCVAYHCOP-SFHVURJKSA-N
MW466.59 g/mol
LogP5.42
Rot. Bonds8

About N-(2,2-dimethylpropyl)-N-methyl-1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide

N-(2,2-dimethylpropyl)-N-methyl-1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide (PubChem CID 170710329) has the molecular formula C26H37F3N2O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-N-methyl-1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-N-methyl-1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide
PubChem CID170710329
Molecular FormulaC26H37F3N2O2
Molecular Weight466.59 g/mol
Exact Mass466.28
IUPAC NameN-(2,2-dimethylpropyl)-N-methyl-1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide
SMILESC[C@H]1Cc2cc(OCCCC(F)(F)F)ccc2C=C1CN1CC(C(=O)N(C)CC(C)(C)C)C1
InChIInChI=1S/C26H37F3N2O2/c1-18-11-20-13-23(33-10-6-9-26(27,28)29)8-7-19(20)12-21(18)14-31-15-22(16-31)24(32)30(5)17-25(2,3)4/h7-8,12-13,18,22H,6,9-11,14-17H2,1-5H3/t18-/m0/s1
InChIKeyBVRRCNCVAYHCOP-SFHVURJKSA-N
XLogP5.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2,2-dimethylpropyl)-N-methyl-1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139434317
1-[[3-ethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 155440893
methyl 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate
CID 139435681
1-[[(3R)-3-methyl-6-(3,4,4-trifluorobut-3-enoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139434454
1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139434450
1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139435142
N-(2-hydroxypropyl)-1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide
CID 170710327
1-[[(3R)-3-methyl-6-[(2S)-2-methylbutoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 153336476
1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methyl-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide
CID 176930845
1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonitrile
CID 139435137
N-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
CID 176930616
(2S)-2-methyl-7-(4,4,4-trifluorobutoxy)-1,2-dihydronaphthalene
CID 155755695

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-N-methyl-1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-N-methyl-1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide (CID 170710329) is N-(2,2-dimethylpropyl)-N-methyl-1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-N-methyl-1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-N-methyl-1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide is C[C@H]1Cc2cc(OCCCC(F)(F)F)ccc2C=C1CN1CC(C(=O)N(C)CC(C)(C)C)C1.
What is the InChIKey of N-(2,2-dimethylpropyl)-N-methyl-1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide?
The InChIKey is BVRRCNCVAYHCOP-SFHVURJKSA-N. The full InChI is InChI=1S/C26H37F3N2O2/c1-18-11-20-13-23(33-10-6-9-26(27,28)29)8-7-19(20)12-21(18)14-31-15-22(16-31)24(32)30(5)17-25(2,3)4/h7-8,12-13,18,22H,6,9-11,14-17H2,1-5H3/t18-/m0/s1.
What are the key properties of N-(2,2-dimethylpropyl)-N-methyl-1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide?
N-(2,2-dimethylpropyl)-N-methyl-1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide has a molecular weight of 466.59 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-N-methyl-1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide is sourced from PubChem (CID 170710329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).