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

C27H25F3N4O6 — CID 123194456

IUPACethyl 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
SMILESCCOC(=O)C(C)CN[C@@H]1COc2cc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)ccc2[C@@H]1O
InChIInChI=1S/C27H25F3N4O6/c1-3-37-26(36)14(2)12-31-18-13-38-19-11-16(9-10-17(19)22(18)35)24-32-25(40-34-24)23-20(27(28,29)30)21(33-39-23)15-7-5-4-6-8-15/h4-11,14,18,22,31,35H,3,12-13H2,1-2H3/t14?,18-,22+/m1/s1
InChIKeyCOUQJONLLBWSEJ-NKEUZDSBSA-N
MW558.51 g/mol
LogP4.66
Rot. Bonds8

About 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

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 (PubChem CID 123194456) has the molecular formula C27H25F3N4O6 and a molecular weight of 558.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID123194456
Molecular FormulaC27H25F3N4O6
Molecular Weight558.51 g/mol
Exact Mass558.17
IUPAC Nameethyl 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
SMILESCCOC(=O)C(C)CN[C@@H]1COc2cc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)ccc2[C@@H]1O
InChIInChI=1S/C27H25F3N4O6/c1-3-37-26(36)14(2)12-31-18-13-38-19-11-16(9-10-17(19)22(18)35)24-32-25(40-34-24)23-20(27(28,29)30)21(33-39-23)15-7-5-4-6-8-15/h4-11,14,18,22,31,35H,3,12-13H2,1-2H3/t14?,18-,22+/m1/s1
InChIKeyCOUQJONLLBWSEJ-NKEUZDSBSA-N
XLogP4.66
TPSA132.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

[(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
(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;(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
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;(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
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
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
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-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]butanamide
CID 123240939
(2R)-N-(2-aminoethyl)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 67454092
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(C)CN[C@@H]1COc2cc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)ccc2[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is COUQJONLLBWSEJ-NKEUZDSBSA-N. The full InChI is InChI=1S/C27H25F3N4O6/c1-3-37-26(36)14(2)12-31-18-13-38-19-11-16(9-10-17(19)22(18)35)24-32-25(40-34-24)23-20(27(28,29)30)21(33-39-23)15-7-5-4-6-8-15/h4-11,14,18,22,31,35H,3,12-13H2,1-2H3/t14?,18-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 558.51 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123194456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).