N-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide

C22H27F2NO4 — CID 86894232

IUPACN-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(CCC(=O)NC(C)CCc2ccc(F)c(F)c2)cc(OC)c1OC
InChIInChI=1S/C22H27F2NO4/c1-14(5-6-15-7-9-17(23)18(24)11-15)25-21(26)10-8-16-12-19(27-2)22(29-4)20(13-16)28-3/h7,9,11-14H,5-6,8,10H2,1-4H3,(H,25,26)
InChIKeyYVUZHLGSXQBYRA-UHFFFAOYSA-N
MW407.46 g/mol
LogP4.06
Rot. Bonds10

About N-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide

N-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 86894232) has the molecular formula C22H27F2NO4 and a molecular weight of 407.46 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID86894232
Molecular FormulaC22H27F2NO4
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC NameN-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(CCC(=O)NC(C)CCc2ccc(F)c(F)c2)cc(OC)c1OC
InChIInChI=1S/C22H27F2NO4/c1-14(5-6-15-7-9-17(23)18(24)11-15)25-21(26)10-8-16-12-19(27-2)22(29-4)20(13-16)28-3/h7,9,11-14H,5-6,8,10H2,1-4H3,(H,25,26)
InChIKeyYVUZHLGSXQBYRA-UHFFFAOYSA-N
XLogP4.06
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-4-phenylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 30803663
N-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3-fluorophenyl)propanamide
CID 86894208
3-(3-fluoro-4-methoxyphenyl)-N-heptan-2-ylpropanamide
CID 134055920
N-[1-(3,4-difluorophenyl)ethyl]-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 51275714
2-phenyl-N-[4-(3,4,5-trimethoxyphenyl)butan-2-yl]acetamide
CID 23739276
N-[(2R)-1-dibenzofuran-2-ylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 26433371
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 134051712
N-[(1R)-1-phenylethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 9330254
N-(2,5-difluorophenyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 2711396
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 55595817
3-(3,4-difluorophenyl)-N-(1-hydroxy-4-methylpentan-3-yl)propanamide
CID 103782223
3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of N-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide (CID 86894232) is N-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for N-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for N-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(CCC(=O)NC(C)CCc2ccc(F)c(F)c2)cc(OC)c1OC.
What is the InChIKey of N-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is YVUZHLGSXQBYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO4/c1-14(5-6-15-7-9-17(23)18(24)11-15)25-21(26)10-8-16-12-19(27-2)22(29-4)20(13-16)28-3/h7,9,11-14H,5-6,8,10H2,1-4H3,(H,25,26).
What are the key properties of N-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide?
N-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 407.46 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 86894232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).