(3S,5S)-3-fluoro-5-(2-methoxynaphthalen-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

C23H19F4NO3 — CID 69080870

IUPAC(3S,5S)-3-fluoro-5-(2-methoxynaphthalen-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1ccc2ccccc2c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H19F4NO3/c1-30-20-11-8-15-4-2-3-5-17(15)21(20)19-12-18(24)22(29)28(19)13-14-6-9-16(10-7-14)31-23(25,26)27/h2-11,18-19H,12-13H2,1H3/t18-,19-/m0/s1
InChIKeyJVNMWFIXSFYSEB-OALUTQOASA-N
MW433.40 g/mol
LogP5.56
Rot. Bonds5

About (3S,5S)-3-fluoro-5-(2-methoxynaphthalen-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

(3S,5S)-3-fluoro-5-(2-methoxynaphthalen-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69080870) has the molecular formula C23H19F4NO3 and a molecular weight of 433.40 g/mol. Its IUPAC name is (3S,5S)-3-fluoro-5-(2-methoxynaphthalen-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-3-fluoro-5-(2-methoxynaphthalen-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69080870
Molecular FormulaC23H19F4NO3
Molecular Weight433.40 g/mol
Exact Mass433.13
IUPAC Name(3S,5S)-3-fluoro-5-(2-methoxynaphthalen-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1ccc2ccccc2c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H19F4NO3/c1-30-20-11-8-15-4-2-3-5-17(15)21(20)19-12-18(24)22(29)28(19)13-14-6-9-16(10-7-14)31-23(25,26)27/h2-11,18-19H,12-13H2,1H3/t18-,19-/m0/s1
InChIKeyJVNMWFIXSFYSEB-OALUTQOASA-N
XLogP5.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.40
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-fluoro-5-(2-methoxynaphthalen-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3S,5S)-3-fluoro-5-(2-methoxynaphthalen-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69080870) is (3S,5S)-3-fluoro-5-(2-methoxynaphthalen-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-3-fluoro-5-(2-methoxynaphthalen-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-3-fluoro-5-(2-methoxynaphthalen-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is COc1ccc2ccccc2c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3S,5S)-3-fluoro-5-(2-methoxynaphthalen-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is JVNMWFIXSFYSEB-OALUTQOASA-N. The full InChI is InChI=1S/C23H19F4NO3/c1-30-20-11-8-15-4-2-3-5-17(15)21(20)19-12-18(24)22(29)28(19)13-14-6-9-16(10-7-14)31-23(25,26)27/h2-11,18-19H,12-13H2,1H3/t18-,19-/m0/s1.
What are the key properties of (3S,5S)-3-fluoro-5-(2-methoxynaphthalen-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(3S,5S)-3-fluoro-5-(2-methoxynaphthalen-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 433.40 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-fluoro-5-(2-methoxynaphthalen-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69080870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).