N-[(4-fluorophenyl)methyl]-2-methyl-N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]propanamide

C25H31FN2O3 — CID 133215130

IUPACN-[(4-fluorophenyl)methyl]-2-methyl-N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]propanamide
SMILESCC(C)C(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NCC1CCCO1
InChIInChI=1S/C25H31FN2O3/c1-18(2)25(30)28(17-20-10-12-21(26)13-11-20)23(15-19-7-4-3-5-8-19)24(29)27-16-22-9-6-14-31-22/h3-5,7-8,10-13,18,22-23H,6,9,14-17H2,1-2H3,(H,27,29)
InChIKeyMLIQMQFQFCJBPW-UHFFFAOYSA-N
MW426.53 g/mol
LogP3.72
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-2-methyl-N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]propanamide

N-[(4-fluorophenyl)methyl]-2-methyl-N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]propanamide (PubChem CID 133215130) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-methyl-N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-methyl-N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]propanamide
PubChem CID133215130
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC NameN-[(4-fluorophenyl)methyl]-2-methyl-N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]propanamide
SMILESCC(C)C(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NCC1CCCO1
InChIInChI=1S/C25H31FN2O3/c1-18(2)25(30)28(17-20-10-12-21(26)13-11-20)23(15-19-7-4-3-5-8-19)24(29)27-16-22-9-6-14-31-22/h3-5,7-8,10-13,18,22-23H,6,9,14-17H2,1-2H3,(H,27,29)
InChIKeyMLIQMQFQFCJBPW-UHFFFAOYSA-N
XLogP3.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-methyl-N-[1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]propanamide
CID 133214755
2-[benzyl-(2-phenoxyacetyl)amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
CID 133214204
(2S)-2-[benzyl-[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylpropanamide
CID 125046408
2-[(4-chlorophenyl)methyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
CID 133214308
N-[(4-fluorophenyl)methyl]-N-[1-[(2-methoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-methylpropanamide
CID 133215138
2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-3-phenylpropanamide
CID 133236378
(2S)-2-[(4-fluorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 125046992
2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide
CID 133238029
1-N'-benzyl-1-N-(oxolan-2-ylmethyl)-1-N'-propan-2-ylcyclopropane-1,1-dicarboxamide
CID 108973277
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 100518501
N-benzyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]butanamide
CID 133237090
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100513883

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-methyl-N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]propanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-methyl-N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]propanamide (CID 133215130) is N-[(4-fluorophenyl)methyl]-2-methyl-N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]propanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-methyl-N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]propanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-methyl-N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]propanamide is CC(C)C(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NCC1CCCO1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-methyl-N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]propanamide?
The InChIKey is MLIQMQFQFCJBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-18(2)25(30)28(17-20-10-12-21(26)13-11-20)23(15-19-7-4-3-5-8-19)24(29)27-16-22-9-6-14-31-22/h3-5,7-8,10-13,18,22-23H,6,9,14-17H2,1-2H3,(H,27,29).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-methyl-N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]propanamide?
N-[(4-fluorophenyl)methyl]-2-methyl-N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]propanamide has a molecular weight of 426.53 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-methyl-N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylpropan-2-yl]propanamide is sourced from PubChem (CID 133215130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).