N-butyl-2-fluoro-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-N-methylbenzamide

C23H29FN2O4 — CID 44968179

IUPACN-butyl-2-fluoro-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-N-methylbenzamide
SMILESCCCCN(C)C(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C23H29FN2O4/c1-3-4-13-26(2)23(29)22-19(24)11-8-12-20(22)30-16-21(28)25-18(15-27)14-17-9-6-5-7-10-17/h5-12,18,27H,3-4,13-16H2,1-2H3,(H,25,28)/t18-/m0/s1
InChIKeyXFQXPLKWVDQXAD-SFHVURJKSA-N
MW416.49 g/mol
LogP2.80
Rot. Bonds11

About N-butyl-2-fluoro-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-N-methylbenzamide

N-butyl-2-fluoro-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-N-methylbenzamide (PubChem CID 44968179) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is N-butyl-2-fluoro-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-N-methylbenzamide.

Molecular Properties

Compound NameN-butyl-2-fluoro-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-N-methylbenzamide
PubChem CID44968179
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC NameN-butyl-2-fluoro-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-N-methylbenzamide
SMILESCCCCN(C)C(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C23H29FN2O4/c1-3-4-13-26(2)23(29)22-19(24)11-8-12-20(22)30-16-21(28)25-18(15-27)14-17-9-6-5-7-10-17/h5-12,18,27H,3-4,13-16H2,1-2H3,(H,25,28)/t18-/m0/s1
InChIKeyXFQXPLKWVDQXAD-SFHVURJKSA-N
XLogP2.80
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-fluoro-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-N-methylbenzamide?
The IUPAC name of N-butyl-2-fluoro-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-N-methylbenzamide (CID 44968179) is N-butyl-2-fluoro-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-N-methylbenzamide.
What is the SMILES notation for N-butyl-2-fluoro-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-N-methylbenzamide?
The canonical SMILES for N-butyl-2-fluoro-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-N-methylbenzamide is CCCCN(C)C(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc1ccccc1.
What is the InChIKey of N-butyl-2-fluoro-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-N-methylbenzamide?
The InChIKey is XFQXPLKWVDQXAD-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-3-4-13-26(2)23(29)22-19(24)11-8-12-20(22)30-16-21(28)25-18(15-27)14-17-9-6-5-7-10-17/h5-12,18,27H,3-4,13-16H2,1-2H3,(H,25,28)/t18-/m0/s1.
What are the key properties of N-butyl-2-fluoro-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-N-methylbenzamide?
N-butyl-2-fluoro-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-N-methylbenzamide has a molecular weight of 416.49 g/mol, XLogP of 2.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-fluoro-6-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethoxy]-N-methylbenzamide is sourced from PubChem (CID 44968179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).