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

C28H26F2N4O5 — CID 162759137

IUPAC[2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)no2)c1OC(=O)C(C)C
InChIInChI=1S/C28H26F2N4O5/c1-15(2)28(36)38-24-21(37-4)13-14-31-23(24)26(35)32-16(3)27-33-25(34-39-27)22(17-5-9-19(29)10-6-17)18-7-11-20(30)12-8-18/h5-16,22H,1-4H3,(H,32,35)/t16-/m0/s1
InChIKeyHSGXEQFISAZIEI-INIZCTEOSA-N
MW536.54 g/mol
LogP4.98
Rot. Bonds9

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

[2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate (PubChem CID 162759137) has the molecular formula C28H26F2N4O5 and a molecular weight of 536.54 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-methylpropanoate.

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-methylpropanoate
PubChem CID162759137
Molecular FormulaC28H26F2N4O5
Molecular Weight536.54 g/mol
Exact Mass536.19
IUPAC Name[2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)no2)c1OC(=O)C(C)C
InChIInChI=1S/C28H26F2N4O5/c1-15(2)28(36)38-24-21(37-4)13-14-31-23(24)26(35)32-16(3)27-33-25(34-39-27)22(17-5-9-19(29)10-6-17)18-7-11-20(30)12-8-18/h5-16,22H,1-4H3,(H,32,35)/t16-/m0/s1
InChIKeyHSGXEQFISAZIEI-INIZCTEOSA-N
XLogP4.98
TPSA116.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-methylpropyl carbonate
CID 162759307
[2-[[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162759043
[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
[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
[2-[[(2S)-1-[[(2R)-1,1-bis(4-fluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162758794
[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-[[(2S)-1-[(2R,3R)-3-(4-fluorophenyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 139473028
[2-[[(1S)-1-[5-[2,3-bis(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162759319
[4-methoxy-2-[[(1S)-1-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropanoate
CID 162759175
[4-methoxy-2-[[(2S)-1-(3-methylbutan-2-ylamino)-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate
CID 162758923
[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

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-methylpropanoate?
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-methylpropanoate (CID 162759137) is [2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate.
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-methylpropanoate?
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-methylpropanoate is COc1ccnc(C(=O)N[C@@H](C)c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)no2)c1OC(=O)C(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-methylpropanoate?
The InChIKey is HSGXEQFISAZIEI-INIZCTEOSA-N. The full InChI is InChI=1S/C28H26F2N4O5/c1-15(2)28(36)38-24-21(37-4)13-14-31-23(24)26(35)32-16(3)27-33-25(34-39-27)22(17-5-9-19(29)10-6-17)18-7-11-20(30)12-8-18/h5-16,22H,1-4H3,(H,32,35)/t16-/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-methylpropanoate?
[2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate has a molecular weight of 536.54 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-methylpropanoate is sourced from PubChem (CID 162759137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).