(5S)-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C19H18ClFN2O2 — CID 42169616

IUPAC(5S)-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CC(Cc2cccc(F)c2)=NO1)c1ccccc1Cl
InChIInChI=1S/C19H18ClFN2O2/c1-12(16-7-2-3-8-17(16)20)22-19(24)18-11-15(23-25-18)10-13-5-4-6-14(21)9-13/h2-9,12,18H,10-11H2,1H3,(H,22,24)/t12-,18-/m0/s1
InChIKeyCTICDDQZLMTUHV-SGTLLEGYSA-N
MW360.82 g/mol
LogP4.04
Rot. Bonds5

About (5S)-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 42169616) has the molecular formula C19H18ClFN2O2 and a molecular weight of 360.82 g/mol. Its IUPAC name is (5S)-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID42169616
Molecular FormulaC19H18ClFN2O2
Molecular Weight360.82 g/mol
Exact Mass360.10
IUPAC Name(5S)-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CC(Cc2cccc(F)c2)=NO1)c1ccccc1Cl
InChIInChI=1S/C19H18ClFN2O2/c1-12(16-7-2-3-8-17(16)20)22-19(24)18-11-15(23-25-18)10-13-5-4-6-14(21)9-13/h2-9,12,18H,10-11H2,1H3,(H,22,24)/t12-,18-/m0/s1
InChIKeyCTICDDQZLMTUHV-SGTLLEGYSA-N
XLogP4.04
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-3-benzyl-N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26350050
N-[(3-fluorophenyl)methyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 118754931
3-[(3-chlorophenyl)methyl]-N-(3-hydroxy-3-prop-2-enylhex-5-en-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45196354
3-[(3-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45176393
N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-phenylpropanamide
CID 45205568
(2R)-N-[[(5R)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-phenylpropanamide
CID 42482102
(5R)-3-[(3-chlorophenyl)methyl]-N-[(2-methylphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42366800
(2R,4R)-N-[[(5S)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-propan-2-yloxane-4-carboxamide
CID 26319225
[(5S)-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methanone
CID 42461995
3-[(4-fluorophenyl)methyl]-N-[furan-2-yl(phenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45191760
N-(1-methoxybutan-2-yl)-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 126463184
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42368144

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 42169616) is (5S)-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is C[C@H](NC(=O)[C@@H]1CC(Cc2cccc(F)c2)=NO1)c1ccccc1Cl.
What is the InChIKey of (5S)-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is CTICDDQZLMTUHV-SGTLLEGYSA-N. The full InChI is InChI=1S/C19H18ClFN2O2/c1-12(16-7-2-3-8-17(16)20)22-19(24)18-11-15(23-25-18)10-13-5-4-6-14(21)9-13/h2-9,12,18H,10-11H2,1H3,(H,22,24)/t12-,18-/m0/s1.
What are the key properties of (5S)-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 360.82 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 42169616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).