(2S)-2-[4-[2-(dimethylamino)ethyl-ethylcarbamoyl]phenoxy]-3,3-diethyl-4-oxo-N-[4-[4-(trifluoromethyl)phenyl]butyl]azetidine-1-carboxamide

C32H43F3N4O4 — CID 68731607

IUPAC(2S)-2-[4-[2-(dimethylamino)ethyl-ethylcarbamoyl]phenoxy]-3,3-diethyl-4-oxo-N-[4-[4-(trifluoromethyl)phenyl]butyl]azetidine-1-carboxamide
SMILESCCN(CCN(C)C)C(=O)c1ccc(O[C@@H]2N(C(=O)NCCCCc3ccc(C(F)(F)F)cc3)C(=O)C2(CC)CC)cc1
InChIInChI=1S/C32H43F3N4O4/c1-6-31(7-2)28(41)39(30(42)36-20-10-9-11-23-12-16-25(17-13-23)32(33,34)35)29(31)43-26-18-14-24(15-19-26)27(40)38(8-3)22-21-37(4)5/h12-19,29H,6-11,20-22H2,1-5H3,(H,36,42)/t29-/m0/s1
InChIKeyOFYLFWALVRURTD-LJAQVGFWSA-N
MW604.71 g/mol
LogP5.82
Rot. Bonds14

About (2S)-2-[4-[2-(dimethylamino)ethyl-ethylcarbamoyl]phenoxy]-3,3-diethyl-4-oxo-N-[4-[4-(trifluoromethyl)phenyl]butyl]azetidine-1-carboxamide

(2S)-2-[4-[2-(dimethylamino)ethyl-ethylcarbamoyl]phenoxy]-3,3-diethyl-4-oxo-N-[4-[4-(trifluoromethyl)phenyl]butyl]azetidine-1-carboxamide (PubChem CID 68731607) has the molecular formula C32H43F3N4O4 and a molecular weight of 604.71 g/mol. Its IUPAC name is (2S)-2-[4-[2-(dimethylamino)ethyl-ethylcarbamoyl]phenoxy]-3,3-diethyl-4-oxo-N-[4-[4-(trifluoromethyl)phenyl]butyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[4-[2-(dimethylamino)ethyl-ethylcarbamoyl]phenoxy]-3,3-diethyl-4-oxo-N-[4-[4-(trifluoromethyl)phenyl]butyl]azetidine-1-carboxamide
PubChem CID68731607
Molecular FormulaC32H43F3N4O4
Molecular Weight604.71 g/mol
Exact Mass604.32
IUPAC Name(2S)-2-[4-[2-(dimethylamino)ethyl-ethylcarbamoyl]phenoxy]-3,3-diethyl-4-oxo-N-[4-[4-(trifluoromethyl)phenyl]butyl]azetidine-1-carboxamide
SMILESCCN(CCN(C)C)C(=O)c1ccc(O[C@@H]2N(C(=O)NCCCCc3ccc(C(F)(F)F)cc3)C(=O)C2(CC)CC)cc1
InChIInChI=1S/C32H43F3N4O4/c1-6-31(7-2)28(41)39(30(42)36-20-10-9-11-23-12-16-25(17-13-23)32(33,34)35)29(31)43-26-18-14-24(15-19-26)27(40)38(8-3)22-21-37(4)5/h12-19,29H,6-11,20-22H2,1-5H3,(H,36,42)/t29-/m0/s1
InChIKeyOFYLFWALVRURTD-LJAQVGFWSA-N
XLogP5.82
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]butylcarbamoyl]azetidin-2-yl]oxybenzoic acid
CID 68732322
4-[3,3-diethyl-4-oxo-1-(6-phenylhexylcarbamoyl)azetidin-2-yl]oxybenzoic acid
CID 10479667
benzyl 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]but-3-enylcarbamoyl]azetidin-2-yl]oxybenzoate
CID 68732205
N-[7-[ethyl-[4-(trifluoromethoxy)benzoyl]amino]heptyl]-4-(trifluoromethoxy)benzamide
CID 21452931
N-[2-(4-methoxyphenyl)ethyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 110287984
N-[2-(dibutylamino)ethyl]-4-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N',N'-dibutyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 158733511
N-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 2162417
N-(2-cyanoethyl)-N-ethyl-4-(trifluoromethyl)benzamide
CID 54992475
N-[2-(dimethylamino)ethyl]-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 42770329
N-[2-(diethylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 3327071
N,N-didecyl-4-(trifluoromethyl)benzamide
CID 532962
2-(4-propanoylphenoxy)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052429

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-(dimethylamino)ethyl-ethylcarbamoyl]phenoxy]-3,3-diethyl-4-oxo-N-[4-[4-(trifluoromethyl)phenyl]butyl]azetidine-1-carboxamide?
The IUPAC name of (2S)-2-[4-[2-(dimethylamino)ethyl-ethylcarbamoyl]phenoxy]-3,3-diethyl-4-oxo-N-[4-[4-(trifluoromethyl)phenyl]butyl]azetidine-1-carboxamide (CID 68731607) is (2S)-2-[4-[2-(dimethylamino)ethyl-ethylcarbamoyl]phenoxy]-3,3-diethyl-4-oxo-N-[4-[4-(trifluoromethyl)phenyl]butyl]azetidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[4-[2-(dimethylamino)ethyl-ethylcarbamoyl]phenoxy]-3,3-diethyl-4-oxo-N-[4-[4-(trifluoromethyl)phenyl]butyl]azetidine-1-carboxamide?
The canonical SMILES for (2S)-2-[4-[2-(dimethylamino)ethyl-ethylcarbamoyl]phenoxy]-3,3-diethyl-4-oxo-N-[4-[4-(trifluoromethyl)phenyl]butyl]azetidine-1-carboxamide is CCN(CCN(C)C)C(=O)c1ccc(O[C@@H]2N(C(=O)NCCCCc3ccc(C(F)(F)F)cc3)C(=O)C2(CC)CC)cc1.
What is the InChIKey of (2S)-2-[4-[2-(dimethylamino)ethyl-ethylcarbamoyl]phenoxy]-3,3-diethyl-4-oxo-N-[4-[4-(trifluoromethyl)phenyl]butyl]azetidine-1-carboxamide?
The InChIKey is OFYLFWALVRURTD-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H43F3N4O4/c1-6-31(7-2)28(41)39(30(42)36-20-10-9-11-23-12-16-25(17-13-23)32(33,34)35)29(31)43-26-18-14-24(15-19-26)27(40)38(8-3)22-21-37(4)5/h12-19,29H,6-11,20-22H2,1-5H3,(H,36,42)/t29-/m0/s1.
What are the key properties of (2S)-2-[4-[2-(dimethylamino)ethyl-ethylcarbamoyl]phenoxy]-3,3-diethyl-4-oxo-N-[4-[4-(trifluoromethyl)phenyl]butyl]azetidine-1-carboxamide?
(2S)-2-[4-[2-(dimethylamino)ethyl-ethylcarbamoyl]phenoxy]-3,3-diethyl-4-oxo-N-[4-[4-(trifluoromethyl)phenyl]butyl]azetidine-1-carboxamide has a molecular weight of 604.71 g/mol, XLogP of 5.82, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-(dimethylamino)ethyl-ethylcarbamoyl]phenoxy]-3,3-diethyl-4-oxo-N-[4-[4-(trifluoromethyl)phenyl]butyl]azetidine-1-carboxamide is sourced from PubChem (CID 68731607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).