4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]-2-fluorobenzamide

C27H23ClF4N6O4 — CID 135205430

IUPAC4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]-2-fluorobenzamide
SMILESCCCC(C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIInChI=1S/C27H23ClF4N6O4/c1-3-4-21(26(41)34-15-6-7-16(25(33)40)19(29)10-15)37-12-22(42-2)18(11-24(37)39)17-9-14(28)5-8-20(17)38-13-23(35-36-38)27(30,31)32/h5-13,21H,3-4H2,1-2H3,(H2,33,40)(H,34,41)
InChIKeyFQRNHVWJUMYDQS-UHFFFAOYSA-N
MW606.96 g/mol
LogP4.99
Rot. Bonds9

About 4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]-2-fluorobenzamide

4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]-2-fluorobenzamide (PubChem CID 135205430) has the molecular formula C27H23ClF4N6O4 and a molecular weight of 606.96 g/mol. Its IUPAC name is 4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]-2-fluorobenzamide
PubChem CID135205430
Molecular FormulaC27H23ClF4N6O4
Molecular Weight606.96 g/mol
Exact Mass606.14
IUPAC Name4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]-2-fluorobenzamide
SMILESCCCC(C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIInChI=1S/C27H23ClF4N6O4/c1-3-4-21(26(41)34-15-6-7-16(25(33)40)19(29)10-15)37-12-22(42-2)18(11-24(37)39)17-9-14(28)5-8-20(17)38-13-23(35-36-38)27(30,31)32/h5-13,21H,3-4H2,1-2H3,(H2,33,40)(H,34,41)
InChIKeyFQRNHVWJUMYDQS-UHFFFAOYSA-N
XLogP4.99
TPSA134.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.96
LogP ≤ 54.99
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-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]-2-fluorobenzamide?
The IUPAC name of 4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]-2-fluorobenzamide (CID 135205430) is 4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]-2-fluorobenzamide.
What is the SMILES notation for 4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]-2-fluorobenzamide?
The canonical SMILES for 4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]-2-fluorobenzamide is CCCC(C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O.
What is the InChIKey of 4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]-2-fluorobenzamide?
The InChIKey is FQRNHVWJUMYDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF4N6O4/c1-3-4-21(26(41)34-15-6-7-16(25(33)40)19(29)10-15)37-12-22(42-2)18(11-24(37)39)17-9-14(28)5-8-20(17)38-13-23(35-36-38)27(30,31)32/h5-13,21H,3-4H2,1-2H3,(H2,33,40)(H,34,41).
What are the key properties of 4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]-2-fluorobenzamide?
4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]-2-fluorobenzamide has a molecular weight of 606.96 g/mol, XLogP of 4.99, 9 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-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]-2-fluorobenzamide is sourced from PubChem (CID 135205430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).