N-[3-[[ethyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl]amino]-4-fluorophenyl]propanamide

C16H22FN3O4 — CID 72931622

IUPACN-[3-[[ethyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl]amino]-4-fluorophenyl]propanamide
SMILESCCC(=O)Nc1ccc(F)c(NC(=O)N(CC)[C@H]2COC[C@@H]2O)c1
InChIInChI=1S/C16H22FN3O4/c1-3-15(22)18-10-5-6-11(17)12(7-10)19-16(23)20(4-2)13-8-24-9-14(13)21/h5-7,13-14,21H,3-4,8-9H2,1-2H3,(H,18,22)(H,19,23)/t13-,14-/m0/s1
InChIKeyYVGQZHHYTOKQHA-KBPBESRZSA-N
MW339.37 g/mol
LogP1.79
Rot. Bonds5

About N-[3-[[ethyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl]amino]-4-fluorophenyl]propanamide

N-[3-[[ethyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl]amino]-4-fluorophenyl]propanamide (PubChem CID 72931622) has the molecular formula C16H22FN3O4 and a molecular weight of 339.37 g/mol. Its IUPAC name is N-[3-[[ethyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl]amino]-4-fluorophenyl]propanamide.

Molecular Properties

Compound NameN-[3-[[ethyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl]amino]-4-fluorophenyl]propanamide
PubChem CID72931622
Molecular FormulaC16H22FN3O4
Molecular Weight339.37 g/mol
Exact Mass339.16
IUPAC NameN-[3-[[ethyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl]amino]-4-fluorophenyl]propanamide
SMILESCCC(=O)Nc1ccc(F)c(NC(=O)N(CC)[C@H]2COC[C@@H]2O)c1
InChIInChI=1S/C16H22FN3O4/c1-3-15(22)18-10-5-6-11(17)12(7-10)19-16(23)20(4-2)13-8-24-9-14(13)21/h5-7,13-14,21H,3-4,8-9H2,1-2H3,(H,18,22)(H,19,23)/t13-,14-/m0/s1
InChIKeyYVGQZHHYTOKQHA-KBPBESRZSA-N
XLogP1.79
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[ethyl-[(2-fluorophenyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66246238
3-(2,3-dihydro-1H-inden-4-yl)-1-ethyl-1-[(3R,4S)-4-hydroxyoxolan-3-yl]urea
CID 133122746
3-[[2-fluoro-5-(propanoylamino)phenyl]carbamoyl-methylamino]-N-methylbutanamide
CID 118769740
N-(3,4-difluorophenyl)propanamide
CID 4285365
3-(3,4-difluorophenyl)-1-ethyl-1-(oxan-4-yl)urea
CID 118783245
1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-[4-(thiophen-2-ylmethoxy)phenyl]urea
CID 118792220
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-fluorophenyl]propanamide
CID 168538836
4-amino-N-[2-methyl-5-(propanoylamino)phenyl]oxolane-3-carboxamide
CID 66239629
N-[4-fluoro-3-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]carbamoylamino]phenyl]propanamide
CID 97438128
N-(3-acetamido-4-fluorophenyl)-2-(methylamino)acetamide
CID 54862243
N-(3-fluoro-4-methylsulfinylphenyl)propanamide
CID 154749149
N-(3-fluoro-4-morpholin-4-ylphenyl)propanamide
CID 144950070

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl]amino]-4-fluorophenyl]propanamide?
The IUPAC name of N-[3-[[ethyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl]amino]-4-fluorophenyl]propanamide (CID 72931622) is N-[3-[[ethyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl]amino]-4-fluorophenyl]propanamide.
What is the SMILES notation for N-[3-[[ethyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl]amino]-4-fluorophenyl]propanamide?
The canonical SMILES for N-[3-[[ethyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl]amino]-4-fluorophenyl]propanamide is CCC(=O)Nc1ccc(F)c(NC(=O)N(CC)[C@H]2COC[C@@H]2O)c1.
What is the InChIKey of N-[3-[[ethyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl]amino]-4-fluorophenyl]propanamide?
The InChIKey is YVGQZHHYTOKQHA-KBPBESRZSA-N. The full InChI is InChI=1S/C16H22FN3O4/c1-3-15(22)18-10-5-6-11(17)12(7-10)19-16(23)20(4-2)13-8-24-9-14(13)21/h5-7,13-14,21H,3-4,8-9H2,1-2H3,(H,18,22)(H,19,23)/t13-,14-/m0/s1.
What are the key properties of N-[3-[[ethyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl]amino]-4-fluorophenyl]propanamide?
N-[3-[[ethyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl]amino]-4-fluorophenyl]propanamide has a molecular weight of 339.37 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethyl-[(3S,4R)-4-hydroxyoxolan-3-yl]carbamoyl]amino]-4-fluorophenyl]propanamide is sourced from PubChem (CID 72931622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).