(3S,4R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one

C19H15ClF2N4O3 — CID 146597625

IUPAC(3S,4R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(Cl)cc3)o2)c(F)c1
InChIInChI=1S/C19H15ClF2N4O3/c1-28-11-6-13(21)15(14(22)7-11)12-8-23-17(27)16(12)24-19-26-25-18(29-19)9-2-4-10(20)5-3-9/h2-7,12,16H,8H2,1H3,(H,23,27)(H,24,26)/t12-,16-/m0/s1
InChIKeyMPCOMZUFDSQYDC-LRDDRELGSA-N
MW420.80 g/mol
LogP3.37
Rot. Bonds5

About (3S,4R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one

(3S,4R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 146597625) has the molecular formula C19H15ClF2N4O3 and a molecular weight of 420.80 g/mol. Its IUPAC name is (3S,4R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
PubChem CID146597625
Molecular FormulaC19H15ClF2N4O3
Molecular Weight420.80 g/mol
Exact Mass420.08
IUPAC Name(3S,4R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(Cl)cc3)o2)c(F)c1
InChIInChI=1S/C19H15ClF2N4O3/c1-28-11-6-13(21)15(14(22)7-11)12-8-23-17(27)16(12)24-19-26-25-18(29-19)9-2-4-10(20)5-3-9/h2-7,12,16H,8H2,1H3,(H,23,27)(H,24,26)/t12-,16-/m0/s1
InChIKeyMPCOMZUFDSQYDC-LRDDRELGSA-N
XLogP3.37
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.80
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (3S,4R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one (CID 146597625) is (3S,4R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (3S,4R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(Cl)cc3)o2)c(F)c1.
What is the InChIKey of (3S,4R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is MPCOMZUFDSQYDC-LRDDRELGSA-N. The full InChI is InChI=1S/C19H15ClF2N4O3/c1-28-11-6-13(21)15(14(22)7-11)12-8-23-17(27)16(12)24-19-26-25-18(29-19)9-2-4-10(20)5-3-9/h2-7,12,16H,8H2,1H3,(H,23,27)(H,24,26)/t12-,16-/m0/s1.
What are the key properties of (3S,4R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one?
(3S,4R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 420.80 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 146597625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).