N-[4-[(2R)-3-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-chlorobenzamide

C19H17ClF3N3O3 — CID 58256361

IUPACN-[4-[(2R)-3-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-chlorobenzamide
SMILESNC1=N[C@@H](C[C@@H](Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)C(F)(F)F)CO1
InChIInChI=1S/C19H17ClF3N3O3/c20-12-3-1-11(2-4-12)17(27)25-13-5-7-15(8-6-13)29-16(19(21,22)23)9-14-10-28-18(24)26-14/h1-8,14,16H,9-10H2,(H2,24,26)(H,25,27)/t14-,16+/m0/s1
InChIKeyODUMOTWGWFHVCA-GOEBONIOSA-N
MW427.81 g/mol
LogP4.01
Rot. Bonds6

About N-[4-[(2R)-3-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-chlorobenzamide

N-[4-[(2R)-3-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-chlorobenzamide (PubChem CID 58256361) has the molecular formula C19H17ClF3N3O3 and a molecular weight of 427.81 g/mol. Its IUPAC name is N-[4-[(2R)-3-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[(2R)-3-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-chlorobenzamide
PubChem CID58256361
Molecular FormulaC19H17ClF3N3O3
Molecular Weight427.81 g/mol
Exact Mass427.09
IUPAC NameN-[4-[(2R)-3-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-chlorobenzamide
SMILESNC1=N[C@@H](C[C@@H](Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)C(F)(F)F)CO1
InChIInChI=1S/C19H17ClF3N3O3/c20-12-3-1-11(2-4-12)17(27)25-13-5-7-15(8-6-13)29-16(19(21,22)23)9-14-10-28-18(24)26-14/h1-8,14,16H,9-10H2,(H2,24,26)(H,25,27)/t14-,16+/m0/s1
InChIKeyODUMOTWGWFHVCA-GOEBONIOSA-N
XLogP4.01
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-[(2R)-2-[4-(trifluoromethyl)phenoxy]propyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 59173136
N-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 58256445
methyl 2-[4-[(4-chlorophenyl)carbamoyl]phenoxy]propanoate
CID 3663936
N-[4-[2-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)ethyl]phenyl]-5-chloropyridine-2-carboxamide
CID 76747754
N-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-2-(4-chlorophenyl)-2-methylpropanamide
CID 53234386
1-[4-[4-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)butyl]phenyl]-3-(4-chlorophenyl)urea
CID 77233028
2-methylpropyl 2-[4-[(4-chlorophenyl)carbamoyl]phenoxy]propanoate
CID 3663940
4-[2-(4-chloro-3-fluorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 67177737
4-chloro-N-[4-(2-cyclohexylethoxy)phenyl]benzamide
CID 17137638
(4S)-4-[(2R)-2-(4-chloro-3-fluorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 67178117
N-[4-[2-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)ethyl]phenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide
CID 67151584
4-chloro-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]benzamide
CID 112774949

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-3-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-chlorobenzamide?
The IUPAC name of N-[4-[(2R)-3-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-chlorobenzamide (CID 58256361) is N-[4-[(2R)-3-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-chlorobenzamide.
What is the SMILES notation for N-[4-[(2R)-3-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-chlorobenzamide?
The canonical SMILES for N-[4-[(2R)-3-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-chlorobenzamide is NC1=N[C@@H](C[C@@H](Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)C(F)(F)F)CO1.
What is the InChIKey of N-[4-[(2R)-3-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-chlorobenzamide?
The InChIKey is ODUMOTWGWFHVCA-GOEBONIOSA-N. The full InChI is InChI=1S/C19H17ClF3N3O3/c20-12-3-1-11(2-4-12)17(27)25-13-5-7-15(8-6-13)29-16(19(21,22)23)9-14-10-28-18(24)26-14/h1-8,14,16H,9-10H2,(H2,24,26)(H,25,27)/t14-,16+/m0/s1.
What are the key properties of N-[4-[(2R)-3-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-chlorobenzamide?
N-[4-[(2R)-3-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-chlorobenzamide has a molecular weight of 427.81 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-3-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-chlorobenzamide is sourced from PubChem (CID 58256361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).