4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]-2-fluorobenzamide

C26H20ClF4N5O4 — CID 149428433

IUPAC4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]-2-fluorobenzamide
SMILESCOc1cn([C@@H](C)C(=O)Cc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIInChI=1S/C26H20ClF4N5O4/c1-13(21(37)8-14-3-5-16(25(32)39)19(28)7-14)35-11-22(40-2)18(10-24(35)38)17-9-15(27)4-6-20(17)36-12-23(33-34-36)26(29,30)31/h3-7,9-13H,8H2,1-2H3,(H2,32,39)/t13-/m0/s1
InChIKeyYUOJYBLCLAGMMC-ZDUSSCGKSA-N
MW577.92 g/mol
LogP4.39
Rot. Bonds8

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

4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]-2-fluorobenzamide (PubChem CID 149428433) has the molecular formula C26H20ClF4N5O4 and a molecular weight of 577.92 g/mol. Its IUPAC name is 4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]-2-fluorobenzamide
PubChem CID149428433
Molecular FormulaC26H20ClF4N5O4
Molecular Weight577.92 g/mol
Exact Mass577.11
IUPAC Name4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]-2-fluorobenzamide
SMILESCOc1cn([C@@H](C)C(=O)Cc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIInChI=1S/C26H20ClF4N5O4/c1-13(21(37)8-14-3-5-16(25(32)39)19(28)7-14)35-11-22(40-2)18(10-24(35)38)17-9-15(27)4-6-20(17)36-12-23(33-34-36)26(29,30)31/h3-7,9-13H,8H2,1-2H3,(H2,32,39)/t13-/m0/s1
InChIKeyYUOJYBLCLAGMMC-ZDUSSCGKSA-N
XLogP4.39
TPSA122.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.92
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]-2-fluorobenzamide?
The IUPAC name of 4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]-2-fluorobenzamide (CID 149428433) is 4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]-2-fluorobenzamide?
The canonical SMILES for 4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]-2-fluorobenzamide is COc1cn([C@@H](C)C(=O)Cc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1.
What is the InChIKey of 4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]-2-fluorobenzamide?
The InChIKey is YUOJYBLCLAGMMC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H20ClF4N5O4/c1-13(21(37)8-14-3-5-16(25(32)39)19(28)7-14)35-11-22(40-2)18(10-24(35)38)17-9-15(27)4-6-20(17)36-12-23(33-34-36)26(29,30)31/h3-7,9-13H,8H2,1-2H3,(H2,32,39)/t13-/m0/s1.
What are the key properties of 4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]-2-fluorobenzamide?
4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]-2-fluorobenzamide has a molecular weight of 577.92 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]-2-fluorobenzamide is sourced from PubChem (CID 149428433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).