4-[(3S)-3-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-2-fluorobenzamide

C28H23ClF4N4O6 — CID 147257767

IUPAC4-[(3S)-3-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-2-fluorobenzamide
SMILESCOCC[C@@H](C(=O)Cc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnc(C(F)(F)F)o2)cc1=O
InChIInChI=1S/C28H23ClF4N4O6/c1-41-8-7-21(22(38)10-14-3-5-17(25(34)40)20(30)9-14)37-13-23(42-2)19(12-24(37)39)18-11-15(29)4-6-16(18)26-35-36-27(43-26)28(31,32)33/h3-6,9,11-13,21H,7-8,10H2,1-2H3,(H2,34,40)/t21-/m0/s1
InChIKeyCNYSRCKSJBJTSP-NRFANRHFSA-N
MW622.96 g/mol
LogP4.87
Rot. Bonds11

About 4-[(3S)-3-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-2-fluorobenzamide

4-[(3S)-3-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-2-fluorobenzamide (PubChem CID 147257767) has the molecular formula C28H23ClF4N4O6 and a molecular weight of 622.96 g/mol. Its IUPAC name is 4-[(3S)-3-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[(3S)-3-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-2-fluorobenzamide
PubChem CID147257767
Molecular FormulaC28H23ClF4N4O6
Molecular Weight622.96 g/mol
Exact Mass622.12
IUPAC Name4-[(3S)-3-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-2-fluorobenzamide
SMILESCOCC[C@@H](C(=O)Cc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnc(C(F)(F)F)o2)cc1=O
InChIInChI=1S/C28H23ClF4N4O6/c1-41-8-7-21(22(38)10-14-3-5-17(25(34)40)20(30)9-14)37-13-23(42-2)19(12-24(37)39)18-11-15(29)4-6-16(18)26-35-36-27(43-26)28(31,32)33/h3-6,9,11-13,21H,7-8,10H2,1-2H3,(H2,34,40)/t21-/m0/s1
InChIKeyCNYSRCKSJBJTSP-NRFANRHFSA-N
XLogP4.87
TPSA139.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.96
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[(3S)-3-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-2-fluorobenzamide?
The IUPAC name of 4-[(3S)-3-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-2-fluorobenzamide (CID 147257767) is 4-[(3S)-3-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[(3S)-3-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-2-fluorobenzamide?
The canonical SMILES for 4-[(3S)-3-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-2-fluorobenzamide is COCC[C@@H](C(=O)Cc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnc(C(F)(F)F)o2)cc1=O.
What is the InChIKey of 4-[(3S)-3-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-2-fluorobenzamide?
The InChIKey is CNYSRCKSJBJTSP-NRFANRHFSA-N. The full InChI is InChI=1S/C28H23ClF4N4O6/c1-41-8-7-21(22(38)10-14-3-5-17(25(34)40)20(30)9-14)37-13-23(42-2)19(12-24(37)39)18-11-15(29)4-6-16(18)26-35-36-27(43-26)28(31,32)33/h3-6,9,11-13,21H,7-8,10H2,1-2H3,(H2,34,40)/t21-/m0/s1.
What are the key properties of 4-[(3S)-3-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-2-fluorobenzamide?
4-[(3S)-3-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-2-fluorobenzamide has a molecular weight of 622.96 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-2-fluorobenzamide is sourced from PubChem (CID 147257767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).