3-[[(2S)-1-(2,6-difluorophenoxy)propan-2-yl]carbamoylamino]benzamide

C17H17F2N3O3 — CID 139015959

IUPAC3-[[(2S)-1-(2,6-difluorophenoxy)propan-2-yl]carbamoylamino]benzamide
SMILESC[C@@H](COc1c(F)cccc1F)NC(=O)Nc1cccc(C(N)=O)c1
InChIInChI=1S/C17H17F2N3O3/c1-10(9-25-15-13(18)6-3-7-14(15)19)21-17(24)22-12-5-2-4-11(8-12)16(20)23/h2-8,10H,9H2,1H3,(H2,20,23)(H2,21,22,24)/t10-/m0/s1
InChIKeyIHTVRCUPYTZUIB-JTQLQIEISA-N
MW349.34 g/mol
LogP2.65
Rot. Bonds6

About 3-[[(2S)-1-(2,6-difluorophenoxy)propan-2-yl]carbamoylamino]benzamide

3-[[(2S)-1-(2,6-difluorophenoxy)propan-2-yl]carbamoylamino]benzamide (PubChem CID 139015959) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is 3-[[(2S)-1-(2,6-difluorophenoxy)propan-2-yl]carbamoylamino]benzamide.

Molecular Properties

Compound Name3-[[(2S)-1-(2,6-difluorophenoxy)propan-2-yl]carbamoylamino]benzamide
PubChem CID139015959
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name3-[[(2S)-1-(2,6-difluorophenoxy)propan-2-yl]carbamoylamino]benzamide
SMILESC[C@@H](COc1c(F)cccc1F)NC(=O)Nc1cccc(C(N)=O)c1
InChIInChI=1S/C17H17F2N3O3/c1-10(9-25-15-13(18)6-3-7-14(15)19)21-17(24)22-12-5-2-4-11(8-12)16(20)23/h2-8,10H,9H2,1H3,(H2,20,23)(H2,21,22,24)/t10-/m0/s1
InChIKeyIHTVRCUPYTZUIB-JTQLQIEISA-N
XLogP2.65
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-acetylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 47032107
1-(3-methoxyphenyl)-3-(1-phenoxypropan-2-yl)urea
CID 133204314
3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63925725
N-methoxy-3-(propan-2-ylcarbamoylamino)benzamide
CID 38039799
3-[[2-(2-fluorophenoxy)acetyl]amino]benzamide
CID 51152953
1-(3-chlorophenyl)-3-(1-methoxypropan-2-yl)urea
CID 24528797
1-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(4-propan-2-ylphenyl)urea
CID 3871734
N-[3-[1-(2,6-difluorophenyl)propan-2-ylcarbamoylamino]phenyl]-2-methylpropanamide
CID 55819647
3-(2-aminopropanoylamino)benzamide
CID 61258270
1-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)urea
CID 62093530
3-[[3-(3-methylbutanoylamino)benzoyl]amino]benzamide
CID 9325774
N-(1-amino-3-methyl-1-oxopentan-2-yl)-3-(propan-2-ylcarbamoylamino)benzamide
CID 86983303

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-(2,6-difluorophenoxy)propan-2-yl]carbamoylamino]benzamide?
The IUPAC name of 3-[[(2S)-1-(2,6-difluorophenoxy)propan-2-yl]carbamoylamino]benzamide (CID 139015959) is 3-[[(2S)-1-(2,6-difluorophenoxy)propan-2-yl]carbamoylamino]benzamide.
What is the SMILES notation for 3-[[(2S)-1-(2,6-difluorophenoxy)propan-2-yl]carbamoylamino]benzamide?
The canonical SMILES for 3-[[(2S)-1-(2,6-difluorophenoxy)propan-2-yl]carbamoylamino]benzamide is C[C@@H](COc1c(F)cccc1F)NC(=O)Nc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[[(2S)-1-(2,6-difluorophenoxy)propan-2-yl]carbamoylamino]benzamide?
The InChIKey is IHTVRCUPYTZUIB-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17F2N3O3/c1-10(9-25-15-13(18)6-3-7-14(15)19)21-17(24)22-12-5-2-4-11(8-12)16(20)23/h2-8,10H,9H2,1H3,(H2,20,23)(H2,21,22,24)/t10-/m0/s1.
What are the key properties of 3-[[(2S)-1-(2,6-difluorophenoxy)propan-2-yl]carbamoylamino]benzamide?
3-[[(2S)-1-(2,6-difluorophenoxy)propan-2-yl]carbamoylamino]benzamide has a molecular weight of 349.34 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-(2,6-difluorophenoxy)propan-2-yl]carbamoylamino]benzamide is sourced from PubChem (CID 139015959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).