2-[[(2R)-butan-2-yl]-[(2,6-difluorophenyl)methyl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide

C27H32F2N2O2 — CID 93117330

IUPAC2-[[(2R)-butan-2-yl]-[(2,6-difluorophenyl)methyl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide
SMILESCC[C@@H](C)N(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1c(F)cccc1F
InChIInChI=1S/C27H32F2N2O2/c1-4-20(2)31(18-24-25(28)11-8-12-26(24)29)19-27(32)30(17-23-14-13-21(3)33-23)16-15-22-9-6-5-7-10-22/h5-14,20H,4,15-19H2,1-3H3/t20-/m1/s1
InChIKeyINDHMLFXUFLXGH-HXUWFJFHSA-N
MW454.56 g/mol
LogP5.74
Rot. Bonds11

About 2-[[(2R)-butan-2-yl]-[(2,6-difluorophenyl)methyl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide

2-[[(2R)-butan-2-yl]-[(2,6-difluorophenyl)methyl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide (PubChem CID 93117330) has the molecular formula C27H32F2N2O2 and a molecular weight of 454.56 g/mol. Its IUPAC name is 2-[[(2R)-butan-2-yl]-[(2,6-difluorophenyl)methyl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[(2R)-butan-2-yl]-[(2,6-difluorophenyl)methyl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide
PubChem CID93117330
Molecular FormulaC27H32F2N2O2
Molecular Weight454.56 g/mol
Exact Mass454.24
IUPAC Name2-[[(2R)-butan-2-yl]-[(2,6-difluorophenyl)methyl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide
SMILESCC[C@@H](C)N(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1c(F)cccc1F
InChIInChI=1S/C27H32F2N2O2/c1-4-20(2)31(18-24-25(28)11-8-12-26(24)29)19-27(32)30(17-23-14-13-21(3)33-23)16-15-22-9-6-5-7-10-22/h5-14,20H,4,15-19H2,1-3H3/t20-/m1/s1
InChIKeyINDHMLFXUFLXGH-HXUWFJFHSA-N
XLogP5.74
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methyl-[(2S)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide
CID 93117345
2-[(4-bromophenyl)methyl-[(2R)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide
CID 93117344
2-[(2-chloro-6-fluorophenyl)methyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide
CID 42797644
N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-N-propan-2-ylpropanamide
CID 4291924
N-butan-2-yl-4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide
CID 3542330
ethyl (2R)-2-[[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]propanoate
CID 7416856
ethyl (2R)-2-[3-methylbutyl-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]amino]propanoate
CID 93117388
N-[(2S)-butan-2-yl]-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]furan-2-carboxamide
CID 7412289
[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-propan-2-ylazanium
CID 7237808
methyl (2S)-2-[2-methoxyethyl-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]amino]propanoate
CID 7360740
ethyl (2R)-2-[[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-prop-2-enylamino]propanoate
CID 7287765
methyl (2R)-2-[furan-2-ylmethyl-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]amino]propanoate
CID 93117383

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-butan-2-yl]-[(2,6-difluorophenyl)methyl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[(2R)-butan-2-yl]-[(2,6-difluorophenyl)methyl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide (CID 93117330) is 2-[[(2R)-butan-2-yl]-[(2,6-difluorophenyl)methyl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[(2R)-butan-2-yl]-[(2,6-difluorophenyl)methyl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[(2R)-butan-2-yl]-[(2,6-difluorophenyl)methyl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide is CC[C@@H](C)N(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1c(F)cccc1F.
What is the InChIKey of 2-[[(2R)-butan-2-yl]-[(2,6-difluorophenyl)methyl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide?
The InChIKey is INDHMLFXUFLXGH-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H32F2N2O2/c1-4-20(2)31(18-24-25(28)11-8-12-26(24)29)19-27(32)30(17-23-14-13-21(3)33-23)16-15-22-9-6-5-7-10-22/h5-14,20H,4,15-19H2,1-3H3/t20-/m1/s1.
What are the key properties of 2-[[(2R)-butan-2-yl]-[(2,6-difluorophenyl)methyl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide?
2-[[(2R)-butan-2-yl]-[(2,6-difluorophenyl)methyl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide has a molecular weight of 454.56 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-butan-2-yl]-[(2,6-difluorophenyl)methyl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 93117330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).