4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]benzoic acid

C28H26ClF2N5O5 — CID 135204833

IUPAC4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]benzoic acid
SMILESCCCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIInChI=1S/C28H26ClF2N5O5/c1-3-4-5-23(27(38)32-18-9-6-16(7-10-18)28(39)40)35-15-24(41-2)20(13-25(35)37)19-12-17(29)8-11-22(19)36-14-21(26(30)31)33-34-36/h6-15,23,26H,3-5H2,1-2H3,(H,32,38)(H,39,40)
InChIKeyPSPFOZLTTSZDFP-UHFFFAOYSA-N
MW586.00 g/mol
LogP5.76
Rot. Bonds11

About 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]benzoic acid

4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]benzoic acid (PubChem CID 135204833) has the molecular formula C28H26ClF2N5O5 and a molecular weight of 586.00 g/mol. Its IUPAC name is 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]benzoic acid
PubChem CID135204833
Molecular FormulaC28H26ClF2N5O5
Molecular Weight586.00 g/mol
Exact Mass585.16
IUPAC Name4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]benzoic acid
SMILESCCCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIInChI=1S/C28H26ClF2N5O5/c1-3-4-5-23(27(38)32-18-9-6-16(7-10-18)28(39)40)35-15-24(41-2)20(13-25(35)37)19-12-17(29)8-11-22(19)36-14-21(26(30)31)33-34-36/h6-15,23,26H,3-5H2,1-2H3,(H,32,38)(H,39,40)
InChIKeyPSPFOZLTTSZDFP-UHFFFAOYSA-N
XLogP5.76
TPSA128.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.00
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]benzoic acid?
The IUPAC name of 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]benzoic acid (CID 135204833) is 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]benzoic acid?
The canonical SMILES for 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]benzoic acid is CCCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O.
What is the InChIKey of 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]benzoic acid?
The InChIKey is PSPFOZLTTSZDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N5O5/c1-3-4-5-23(27(38)32-18-9-6-16(7-10-18)28(39)40)35-15-24(41-2)20(13-25(35)37)19-12-17(29)8-11-22(19)36-14-21(26(30)31)33-34-36/h6-15,23,26H,3-5H2,1-2H3,(H,32,38)(H,39,40).
What are the key properties of 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]benzoic acid?
4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]benzoic acid has a molecular weight of 586.00 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoylamino]benzoic acid is sourced from PubChem (CID 135204833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).