N-[(1S,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R,5R)-5-methyloxolan-2-yl]propanamide

C17H23ClFNO3 — CID 99848146

IUPACN-[(1S,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R,5R)-5-methyloxolan-2-yl]propanamide
SMILESC[C@@H]1CC[C@H](CCC(=O)N[C@@H](C)[C@@H](O)c2c(F)cccc2Cl)O1
InChIInChI=1S/C17H23ClFNO3/c1-10-6-7-12(23-10)8-9-15(21)20-11(2)17(22)16-13(18)4-3-5-14(16)19/h3-5,10-12,17,22H,6-9H2,1-2H3,(H,20,21)/t10-,11+,12-,17-/m1/s1
InChIKeyFPLUSUXOYMFAJH-UZTWBRENSA-N
MW343.83 g/mol
LogP3.36
Rot. Bonds6

About N-[(1S,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R,5R)-5-methyloxolan-2-yl]propanamide

N-[(1S,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R,5R)-5-methyloxolan-2-yl]propanamide (PubChem CID 99848146) has the molecular formula C17H23ClFNO3 and a molecular weight of 343.83 g/mol. Its IUPAC name is N-[(1S,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R,5R)-5-methyloxolan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R,5R)-5-methyloxolan-2-yl]propanamide
PubChem CID99848146
Molecular FormulaC17H23ClFNO3
Molecular Weight343.83 g/mol
Exact Mass343.14
IUPAC NameN-[(1S,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R,5R)-5-methyloxolan-2-yl]propanamide
SMILESC[C@@H]1CC[C@H](CCC(=O)N[C@@H](C)[C@@H](O)c2c(F)cccc2Cl)O1
InChIInChI=1S/C17H23ClFNO3/c1-10-6-7-12(23-10)8-9-15(21)20-11(2)17(22)16-13(18)4-3-5-14(16)19/h3-5,10-12,17,22H,6-9H2,1-2H3,(H,20,21)/t10-,11+,12-,17-/m1/s1
InChIKeyFPLUSUXOYMFAJH-UZTWBRENSA-N
XLogP3.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 97004815
4-bromo-N-[(1R,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]benzamide
CID 96525554
N-[1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-5-methylpyrazine-2-carboxamide
CID 71980504
N-[(1S,2R)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-5-methylpyrazine-2-carboxamide
CID 96570446
(2S,5R)-5-(aminomethyl)-N-[2-(2-chloro-6-fluorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide;hydrochloride
CID 120794657
2-[[3-(5-methyloxolan-2-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243156
(2R)-2-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 124689298
N-[1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-5-(2-fluorophenyl)furan-2-carboxamide
CID 71864154
(2R)-N-[(1S,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-1-(furan-2-carbonyl)piperidine-2-carboxamide
CID 100878765
(1S)-N-[(1R,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 97069001
(2S)-2-[3-(5-methyloxolan-2-yl)propanoylamino]hexanoic acid
CID 120614512
2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one
CID 151106233

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R,5R)-5-methyloxolan-2-yl]propanamide?
The IUPAC name of N-[(1S,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R,5R)-5-methyloxolan-2-yl]propanamide (CID 99848146) is N-[(1S,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R,5R)-5-methyloxolan-2-yl]propanamide.
What is the SMILES notation for N-[(1S,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R,5R)-5-methyloxolan-2-yl]propanamide?
The canonical SMILES for N-[(1S,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R,5R)-5-methyloxolan-2-yl]propanamide is C[C@@H]1CC[C@H](CCC(=O)N[C@@H](C)[C@@H](O)c2c(F)cccc2Cl)O1.
What is the InChIKey of N-[(1S,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R,5R)-5-methyloxolan-2-yl]propanamide?
The InChIKey is FPLUSUXOYMFAJH-UZTWBRENSA-N. The full InChI is InChI=1S/C17H23ClFNO3/c1-10-6-7-12(23-10)8-9-15(21)20-11(2)17(22)16-13(18)4-3-5-14(16)19/h3-5,10-12,17,22H,6-9H2,1-2H3,(H,20,21)/t10-,11+,12-,17-/m1/s1.
What are the key properties of N-[(1S,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R,5R)-5-methyloxolan-2-yl]propanamide?
N-[(1S,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R,5R)-5-methyloxolan-2-yl]propanamide has a molecular weight of 343.83 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3-[(2R,5R)-5-methyloxolan-2-yl]propanamide is sourced from PubChem (CID 99848146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).