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

C22H29F3N2O3 — CID 170710327

IUPACN-(2-hydroxypropyl)-1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide
SMILESCC(O)CNC(=O)C1CN(CC2=Cc3ccc(OCCCC(F)(F)F)cc3CC2)C1
InChIInChI=1S/C22H29F3N2O3/c1-15(28)11-26-21(29)19-13-27(14-19)12-16-3-4-18-10-20(6-5-17(18)9-16)30-8-2-7-22(23,24)25/h5-6,9-10,15,19,28H,2-4,7-8,11-14H2,1H3,(H,26,29)
InChIKeyKFFBDYSBIJWCKH-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.17
Rot. Bonds9

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

N-(2-hydroxypropyl)-1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide (PubChem CID 170710327) has the molecular formula C22H29F3N2O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is N-(2-hydroxypropyl)-1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxypropyl)-1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide
PubChem CID170710327
Molecular FormulaC22H29F3N2O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC NameN-(2-hydroxypropyl)-1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide
SMILESCC(O)CNC(=O)C1CN(CC2=Cc3ccc(OCCCC(F)(F)F)cc3CC2)C1
InChIInChI=1S/C22H29F3N2O3/c1-15(28)11-26-21(29)19-13-27(14-19)12-16-3-4-18-10-20(6-5-17(18)9-16)30-8-2-7-22(23,24)25/h5-6,9-10,15,19,28H,2-4,7-8,11-14H2,1H3,(H,26,29)
InChIKeyKFFBDYSBIJWCKH-UHFFFAOYSA-N
XLogP3.17
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139434450
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
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
1-[[4-(3-methylbutoxy)phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide
CID 176930132
methyl 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate
CID 139435681
(NZ)-N-[5-(4,4,4-trifluorobutoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 107684290
1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 176929830
1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930687
(2S)-2-methyl-7-(4,4,4-trifluorobutoxy)-1,2-dihydronaphthalene
CID 155755695
1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methyl-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide
CID 176930845
1-[[(3R)-3-methyl-6-(3,4,4-trifluorobut-3-enoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139434454

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypropyl)-1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide?
The IUPAC name of N-(2-hydroxypropyl)-1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide (CID 170710327) is N-(2-hydroxypropyl)-1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide.
What is the SMILES notation for N-(2-hydroxypropyl)-1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide?
The canonical SMILES for N-(2-hydroxypropyl)-1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide is CC(O)CNC(=O)C1CN(CC2=Cc3ccc(OCCCC(F)(F)F)cc3CC2)C1.
What is the InChIKey of N-(2-hydroxypropyl)-1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide?
The InChIKey is KFFBDYSBIJWCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O3/c1-15(28)11-26-21(29)19-13-27(14-19)12-16-3-4-18-10-20(6-5-17(18)9-16)30-8-2-7-22(23,24)25/h5-6,9-10,15,19,28H,2-4,7-8,11-14H2,1H3,(H,26,29).
What are the key properties of N-(2-hydroxypropyl)-1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide?
N-(2-hydroxypropyl)-1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxypropyl)-1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide is sourced from PubChem (CID 170710327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).