[(4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]carbamic acid

C22H15F3N4O6 — CID 67518183

IUPAC[(4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]carbamic acid
SMILESO=C(O)NC1COc2cc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)ccc2[C@@H]1O
InChIInChI=1S/C22H15F3N4O6/c23-22(24,25)15-16(10-4-2-1-3-5-10)28-34-18(15)20-27-19(29-35-20)11-6-7-12-14(8-11)33-9-13(17(12)30)26-21(31)32/h1-8,13,17,26,30H,9H2,(H,31,32)/t13?,17-/m0/s1
InChIKeyIEEIHDWXVJTZOR-RUINGEJQSA-N
MW488.38 g/mol
LogP4.14
Rot. Bonds4

About [(4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]carbamic acid

[(4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]carbamic acid (PubChem CID 67518183) has the molecular formula C22H15F3N4O6 and a molecular weight of 488.38 g/mol. Its IUPAC name is [(4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]carbamic acid.

Molecular Properties

Compound Name[(4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]carbamic acid
PubChem CID67518183
Molecular FormulaC22H15F3N4O6
Molecular Weight488.38 g/mol
Exact Mass488.09
IUPAC Name[(4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]carbamic acid
SMILESO=C(O)NC1COc2cc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)ccc2[C@@H]1O
InChIInChI=1S/C22H15F3N4O6/c23-22(24,25)15-16(10-4-2-1-3-5-10)28-34-18(15)20-27-19(29-35-20)11-6-7-12-14(8-11)33-9-13(17(12)30)26-21(31)32/h1-8,13,17,26,30H,9H2,(H,31,32)/t13?,17-/m0/s1
InChIKeyIEEIHDWXVJTZOR-RUINGEJQSA-N
XLogP4.14
TPSA143.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

carbonic acid;(3R,4S)-3-(cyclobutylamino)-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-4-ol
CID 90465649
(3S,4S)-3-(cyclopropylmethylamino)-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-4-ol
CID 90465658
1-[[[(3S,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]methyl]cyclopropane-1-carboxylic acid
CID 57335219
carbonic acid;(3S,4R)-3-(cyclopentylmethylamino)-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-4-ol
CID 90465667
ethyl 3-[[(3R,4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]-2-methylpropanoate
CID 123194456
cis-(1S,3R)-3-[[(3S,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]cyclohexane-1-carboxylic acid
CID 57336084
3-[[(3R,4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]amino]cyclohexane-1-carboxylic acid
CID 67515367
tert-butyl 2-[(3R,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 161229606
2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 67458957
N-ethyl-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 53496729
2-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid
CID 67457557
2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]butanamide
CID 123240939

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]carbamic acid?
The IUPAC name of [(4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]carbamic acid (CID 67518183) is [(4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]carbamic acid.
What is the SMILES notation for [(4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]carbamic acid?
The canonical SMILES for [(4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]carbamic acid is O=C(O)NC1COc2cc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)ccc2[C@@H]1O.
What is the InChIKey of [(4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]carbamic acid?
The InChIKey is IEEIHDWXVJTZOR-RUINGEJQSA-N. The full InChI is InChI=1S/C22H15F3N4O6/c23-22(24,25)15-16(10-4-2-1-3-5-10)28-34-18(15)20-27-19(29-35-20)11-6-7-12-14(8-11)33-9-13(17(12)30)26-21(31)32/h1-8,13,17,26,30H,9H2,(H,31,32)/t13?,17-/m0/s1.
What are the key properties of [(4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]carbamic acid?
[(4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]carbamic acid has a molecular weight of 488.38 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]carbamic acid is sourced from PubChem (CID 67518183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).