[2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate

C29H28F2N4O6 — CID 162759307

IUPAC[2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate
SMILESCOc1ccnc(C(=O)N[C@@H](C)c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)no2)c1OC(=O)OCC(C)C
InChIInChI=1S/C29H28F2N4O6/c1-16(2)15-39-29(37)40-25-22(38-4)13-14-32-24(25)27(36)33-17(3)28-34-26(35-41-28)23(18-5-9-20(30)10-6-18)19-7-11-21(31)12-8-19/h5-14,16-17,23H,15H2,1-4H3,(H,33,36)/t17-/m0/s1
InChIKeyQEKJJLJZJWNRTD-KRWDZBQOSA-N
MW566.56 g/mol
LogP5.59
Rot. Bonds10

About [2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate

[2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate (PubChem CID 162759307) has the molecular formula C29H28F2N4O6 and a molecular weight of 566.56 g/mol. Its IUPAC name is [2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate.

Molecular Properties

Compound Name[2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate
PubChem CID162759307
Molecular FormulaC29H28F2N4O6
Molecular Weight566.56 g/mol
Exact Mass566.20
IUPAC Name[2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate
SMILESCOc1ccnc(C(=O)N[C@@H](C)c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)no2)c1OC(=O)OCC(C)C
InChIInChI=1S/C29H28F2N4O6/c1-16(2)15-39-29(37)40-25-22(38-4)13-14-32-24(25)27(36)33-17(3)28-34-26(35-41-28)23(18-5-9-20(30)10-6-18)19-7-11-21(31)12-8-19/h5-14,16-17,23H,15H2,1-4H3,(H,33,36)/t17-/m0/s1
InChIKeyQEKJJLJZJWNRTD-KRWDZBQOSA-N
XLogP5.59
TPSA125.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.56
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162759137
[4-methoxy-2-[[(1S)-1-[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate
CID 172709477
[2-[[(1S)-1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-methylbutyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate
CID 162759221
[2-[[(1S)-1-[5-[bis(4-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162758981
[2-[[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162759122
[2-[[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162759043
[4-methoxy-2-[[(1S)-1-[5-(3-phenylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate
CID 162759294
[2-[[(1S)-1-[5-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162759128
ethyl [2-[[(1S)-1-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] carbonate
CID 172805572
[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162759344
[4-methoxy-2-[[(1S)-1-[1-methyl-5-(3-propan-2-ylphenyl)-1,2,4-triazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate
CID 162759322
[2-[[(1S)-1-[5-[2-(4-chlorophenyl)-3-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162759012

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate?
The IUPAC name of [2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate (CID 162759307) is [2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate.
What is the SMILES notation for [2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate?
The canonical SMILES for [2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate is COc1ccnc(C(=O)N[C@@H](C)c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)no2)c1OC(=O)OCC(C)C.
What is the InChIKey of [2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate?
The InChIKey is QEKJJLJZJWNRTD-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H28F2N4O6/c1-16(2)15-39-29(37)40-25-22(38-4)13-14-32-24(25)27(36)33-17(3)28-34-26(35-41-28)23(18-5-9-20(30)10-6-18)19-7-11-21(31)12-8-19/h5-14,16-17,23H,15H2,1-4H3,(H,33,36)/t17-/m0/s1.
What are the key properties of [2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate?
[2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate has a molecular weight of 566.56 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate is sourced from PubChem (CID 162759307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).