(5R)-5-[(E)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one

C22H20ClF3N2O2 — CID 67398778

IUPAC(5R)-5-[(E)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one
SMILESCOc1nc(/C(=C/[C@H]2CCC(=O)N2)c2ccc(C(F)(F)F)c(Cl)c2)ccc1C1CC1
InChIInChI=1S/C22H20ClF3N2O2/c1-30-21-15(12-2-3-12)6-8-19(28-21)16(11-14-5-9-20(29)27-14)13-4-7-17(18(23)10-13)22(24,25)26/h4,6-8,10-12,14H,2-3,5,9H2,1H3,(H,27,29)/b16-11+/t14-/m1/s1
InChIKeyARIRCSGGAMTMIX-DSQDWWTGSA-N
MW436.86 g/mol
LogP5.35
Rot. Bonds5

About (5R)-5-[(E)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one

(5R)-5-[(E)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one (PubChem CID 67398778) has the molecular formula C22H20ClF3N2O2 and a molecular weight of 436.86 g/mol. Its IUPAC name is (5R)-5-[(E)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(E)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one
PubChem CID67398778
Molecular FormulaC22H20ClF3N2O2
Molecular Weight436.86 g/mol
Exact Mass436.12
IUPAC Name(5R)-5-[(E)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one
SMILESCOc1nc(/C(=C/[C@H]2CCC(=O)N2)c2ccc(C(F)(F)F)c(Cl)c2)ccc1C1CC1
InChIInChI=1S/C22H20ClF3N2O2/c1-30-21-15(12-2-3-12)6-8-19(28-21)16(11-14-5-9-20(29)27-14)13-4-7-17(18(23)10-13)22(24,25)26/h4,6-8,10-12,14H,2-3,5,9H2,1H3,(H,27,29)/b16-11+/t14-/m1/s1
InChIKeyARIRCSGGAMTMIX-DSQDWWTGSA-N
XLogP5.35
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.86
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(E)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(E)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one (CID 67398778) is (5R)-5-[(E)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(E)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(E)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one is COc1nc(/C(=C/[C@H]2CCC(=O)N2)c2ccc(C(F)(F)F)c(Cl)c2)ccc1C1CC1.
What is the InChIKey of (5R)-5-[(E)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one?
The InChIKey is ARIRCSGGAMTMIX-DSQDWWTGSA-N. The full InChI is InChI=1S/C22H20ClF3N2O2/c1-30-21-15(12-2-3-12)6-8-19(28-21)16(11-14-5-9-20(29)27-14)13-4-7-17(18(23)10-13)22(24,25)26/h4,6-8,10-12,14H,2-3,5,9H2,1H3,(H,27,29)/b16-11+/t14-/m1/s1.
What are the key properties of (5R)-5-[(E)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one?
(5R)-5-[(E)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one has a molecular weight of 436.86 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(E)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-(5-cyclopropyl-6-methoxy-2-pyridinyl)ethenyl]pyrrolidin-2-one is sourced from PubChem (CID 67398778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).