(4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one

C24H21F4N3O3 — CID 169320354

IUPAC(4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one
SMILESO=C1C[C@H](C(=O)Cc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1
InChIInChI=1S/C24H21F4N3O3/c25-18-4-6-20(7-5-18)31-21(10-19(30-31)11-22(32)17-9-23(33)29-12-17)16-3-1-2-15(8-16)13-34-14-24(26,27)28/h1-8,10,17H,9,11-14H2,(H,29,33)/t17-/m0/s1
InChIKeyLQLBQHSTSFPGLT-KRWDZBQOSA-N
MW475.44 g/mol
LogP4.01
Rot. Bonds8

About (4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one

(4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one (PubChem CID 169320354) has the molecular formula C24H21F4N3O3 and a molecular weight of 475.44 g/mol. Its IUPAC name is (4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one
PubChem CID169320354
Molecular FormulaC24H21F4N3O3
Molecular Weight475.44 g/mol
Exact Mass475.15
IUPAC Name(4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one
SMILESO=C1C[C@H](C(=O)Cc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1
InChIInChI=1S/C24H21F4N3O3/c25-18-4-6-20(7-5-18)31-21(10-19(30-31)11-22(32)17-9-23(33)29-12-17)16-3-1-2-15(8-16)13-34-14-24(26,27)28/h1-8,10,17H,9,11-14H2,(H,29,33)/t17-/m0/s1
InChIKeyLQLBQHSTSFPGLT-KRWDZBQOSA-N
XLogP4.01
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one?
The IUPAC name of (4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one (CID 169320354) is (4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one is O=C1C[C@H](C(=O)Cc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1.
What is the InChIKey of (4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one?
The InChIKey is LQLBQHSTSFPGLT-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21F4N3O3/c25-18-4-6-20(7-5-18)31-21(10-19(30-31)11-22(32)17-9-23(33)29-12-17)16-3-1-2-15(8-16)13-34-14-24(26,27)28/h1-8,10,17H,9,11-14H2,(H,29,33)/t17-/m0/s1.
What are the key properties of (4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one?
(4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one has a molecular weight of 475.44 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one is sourced from PubChem (CID 169320354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).