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

C28H27F3N4O7 — CID 90465667

IUPACcarbonic 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
SMILESO=C(O)O.O[C@@H]1c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2OC[C@@H]1NCC1CCCC1
InChIInChI=1S/C27H25F3N4O4.CH2O3/c28-27(29,30)21-22(16-8-2-1-3-9-16)33-37-24(21)26-32-25(34-38-26)17-10-11-18-20(12-17)36-14-19(23(18)35)31-13-15-6-4-5-7-15;2-1(3)4/h1-3,8-12,15,19,23,31,35H,4-7,13-14H2;(H2,2,3,4)/t19-,23+;/m0./s1
InChIKeyWGJSYWUXZQYSOY-ADMBKAPUSA-N
MW588.54 g/mol
LogP5.87
Rot. Bonds6

About 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

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 (PubChem CID 90465667) has the molecular formula C28H27F3N4O7 and a molecular weight of 588.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecarbonic 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
PubChem CID90465667
Molecular FormulaC28H27F3N4O7
Molecular Weight588.54 g/mol
Exact Mass588.18
IUPAC Namecarbonic 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
SMILESO=C(O)O.O[C@@H]1c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2OC[C@@H]1NCC1CCCC1
InChIInChI=1S/C27H25F3N4O4.CH2O3/c28-27(29,30)21-22(16-8-2-1-3-9-16)33-37-24(21)26-32-25(34-38-26)17-10-11-18-20(12-17)36-14-19(23(18)35)31-13-15-6-4-5-7-15;2-1(3)4/h1-3,8-12,15,19,23,31,35H,4-7,13-14H2;(H2,2,3,4)/t19-,23+;/m0./s1
InChIKeyWGJSYWUXZQYSOY-ADMBKAPUSA-N
XLogP5.87
TPSA163.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.54
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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
[(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
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
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
(3S)-1-[(2R)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid
CID 50923120
N-(2-acetamidoethyl)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 53495670
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)O.O[C@@H]1c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2OC[C@@H]1NCC1CCCC1.
What is the InChIKey of 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?
The InChIKey is WGJSYWUXZQYSOY-ADMBKAPUSA-N. The full InChI is InChI=1S/C27H25F3N4O4.CH2O3/c28-27(29,30)21-22(16-8-2-1-3-9-16)33-37-24(21)26-32-25(34-38-26)17-10-11-18-20(12-17)36-14-19(23(18)35)31-13-15-6-4-5-7-15;2-1(3)4/h1-3,8-12,15,19,23,31,35H,4-7,13-14H2;(H2,2,3,4)/t19-,23+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 588.54 g/mol, XLogP of 5.87, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90465667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).