4-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-2-fluoro-N-methylbenzamide

C27H22ClF4N5O5 — CID 135204746

IUPAC4-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-2-fluoro-N-methylbenzamide
SMILESCCC(C(=O)Nc1ccc(C(=O)NC)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnc(C(F)(F)F)o2)cc1=O
InChIInChI=1S/C27H22ClF4N5O5/c1-4-20(24(40)34-14-6-8-16(19(29)10-14)23(39)33-2)37-12-21(41-3)18(11-22(37)38)17-9-13(28)5-7-15(17)25-35-36-26(42-25)27(30,31)32/h5-12,20H,4H2,1-3H3,(H,33,39)(H,34,40)
InChIKeyDLRRJLUTWALOOR-UHFFFAOYSA-N
MW607.95 g/mol
LogP5.33
Rot. Bonds8

About 4-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-2-fluoro-N-methylbenzamide

4-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-2-fluoro-N-methylbenzamide (PubChem CID 135204746) has the molecular formula C27H22ClF4N5O5 and a molecular weight of 607.95 g/mol. Its IUPAC name is 4-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-2-fluoro-N-methylbenzamide
PubChem CID135204746
Molecular FormulaC27H22ClF4N5O5
Molecular Weight607.95 g/mol
Exact Mass607.12
IUPAC Name4-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-2-fluoro-N-methylbenzamide
SMILESCCC(C(=O)Nc1ccc(C(=O)NC)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnc(C(F)(F)F)o2)cc1=O
InChIInChI=1S/C27H22ClF4N5O5/c1-4-20(24(40)34-14-6-8-16(19(29)10-14)23(39)33-2)37-12-21(41-3)18(11-22(37)38)17-9-13(28)5-7-15(17)25-35-36-26(42-25)27(30,31)32/h5-12,20H,4H2,1-3H3,(H,33,39)(H,34,40)
InChIKeyDLRRJLUTWALOOR-UHFFFAOYSA-N
XLogP5.33
TPSA128.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.95
LogP ≤ 55.33
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-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-2-fluoro-N-methylbenzamide (CID 135204746) is 4-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-2-fluoro-N-methylbenzamide is CCC(C(=O)Nc1ccc(C(=O)NC)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnc(C(F)(F)F)o2)cc1=O.
What is the InChIKey of 4-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-2-fluoro-N-methylbenzamide?
The InChIKey is DLRRJLUTWALOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF4N5O5/c1-4-20(24(40)34-14-6-8-16(19(29)10-14)23(39)33-2)37-12-21(41-3)18(11-22(37)38)17-9-13(28)5-7-15(17)25-35-36-26(42-25)27(30,31)32/h5-12,20H,4H2,1-3H3,(H,33,39)(H,34,40).
What are the key properties of 4-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-2-fluoro-N-methylbenzamide?
4-[2-[4-[5-chloro-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-2-fluoro-N-methylbenzamide has a molecular weight of 607.95 g/mol, XLogP of 5.33, 8 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-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 135204746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).