N-[1-[3-(3-methoxypropoxy)-4-(4,4,4-trifluorobutanoyl)phenyl]-3-methylbutan-2-yl]formamide

C20H28F3NO4 — CID 138673063

IUPACN-[1-[3-(3-methoxypropoxy)-4-(4,4,4-trifluorobutanoyl)phenyl]-3-methylbutan-2-yl]formamide
SMILESCOCCCOc1cc(CC(NC=O)C(C)C)ccc1C(=O)CCC(F)(F)F
InChIInChI=1S/C20H28F3NO4/c1-14(2)17(24-13-25)11-15-5-6-16(18(26)7-8-20(21,22)23)19(12-15)28-10-4-9-27-3/h5-6,12-14,17H,4,7-11H2,1-3H3,(H,24,25)
InChIKeyPFOKYLMYYNOAPY-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.94
Rot. Bonds13

About N-[1-[3-(3-methoxypropoxy)-4-(4,4,4-trifluorobutanoyl)phenyl]-3-methylbutan-2-yl]formamide

N-[1-[3-(3-methoxypropoxy)-4-(4,4,4-trifluorobutanoyl)phenyl]-3-methylbutan-2-yl]formamide (PubChem CID 138673063) has the molecular formula C20H28F3NO4 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[1-[3-(3-methoxypropoxy)-4-(4,4,4-trifluorobutanoyl)phenyl]-3-methylbutan-2-yl]formamide.

Molecular Properties

Compound NameN-[1-[3-(3-methoxypropoxy)-4-(4,4,4-trifluorobutanoyl)phenyl]-3-methylbutan-2-yl]formamide
PubChem CID138673063
Molecular FormulaC20H28F3NO4
Molecular Weight403.44 g/mol
Exact Mass403.20
IUPAC NameN-[1-[3-(3-methoxypropoxy)-4-(4,4,4-trifluorobutanoyl)phenyl]-3-methylbutan-2-yl]formamide
SMILESCOCCCOc1cc(CC(NC=O)C(C)C)ccc1C(=O)CCC(F)(F)F
InChIInChI=1S/C20H28F3NO4/c1-14(2)17(24-13-25)11-15-5-6-16(18(26)7-8-20(21,22)23)19(12-15)28-10-4-9-27-3/h5-6,12-14,17H,4,7-11H2,1-3H3,(H,24,25)
InChIKeyPFOKYLMYYNOAPY-UHFFFAOYSA-N
XLogP3.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-butanoyl-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]formamide
CID 159401337
N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-3-methylbutan-2-yl]formamide
CID 118251690
N-[1-[3-(3-methoxypropoxy)-4-(1,3-thiazol-4-yl)phenyl]-3-methylbutan-2-yl]formamide
CID 169323286
[1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea
CID 123935421
[1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea
CID 123390795
[4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
CID 87503467
methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate
CID 53486195
7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoic acid
CID 67991948
ethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate
CID 145356356
tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate
CID 11590225
tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate
CID 68775665
7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 123378037

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-methoxypropoxy)-4-(4,4,4-trifluorobutanoyl)phenyl]-3-methylbutan-2-yl]formamide?
The IUPAC name of N-[1-[3-(3-methoxypropoxy)-4-(4,4,4-trifluorobutanoyl)phenyl]-3-methylbutan-2-yl]formamide (CID 138673063) is N-[1-[3-(3-methoxypropoxy)-4-(4,4,4-trifluorobutanoyl)phenyl]-3-methylbutan-2-yl]formamide.
What is the SMILES notation for N-[1-[3-(3-methoxypropoxy)-4-(4,4,4-trifluorobutanoyl)phenyl]-3-methylbutan-2-yl]formamide?
The canonical SMILES for N-[1-[3-(3-methoxypropoxy)-4-(4,4,4-trifluorobutanoyl)phenyl]-3-methylbutan-2-yl]formamide is COCCCOc1cc(CC(NC=O)C(C)C)ccc1C(=O)CCC(F)(F)F.
What is the InChIKey of N-[1-[3-(3-methoxypropoxy)-4-(4,4,4-trifluorobutanoyl)phenyl]-3-methylbutan-2-yl]formamide?
The InChIKey is PFOKYLMYYNOAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3NO4/c1-14(2)17(24-13-25)11-15-5-6-16(18(26)7-8-20(21,22)23)19(12-15)28-10-4-9-27-3/h5-6,12-14,17H,4,7-11H2,1-3H3,(H,24,25).
What are the key properties of N-[1-[3-(3-methoxypropoxy)-4-(4,4,4-trifluorobutanoyl)phenyl]-3-methylbutan-2-yl]formamide?
N-[1-[3-(3-methoxypropoxy)-4-(4,4,4-trifluorobutanoyl)phenyl]-3-methylbutan-2-yl]formamide has a molecular weight of 403.44 g/mol, XLogP of 3.94, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-methoxypropoxy)-4-(4,4,4-trifluorobutanoyl)phenyl]-3-methylbutan-2-yl]formamide is sourced from PubChem (CID 138673063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).