(4S)-2-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]imidazolidine-4-carboxamide

C22H20F3N5O3 — CID 89476623

IUPAC(4S)-2-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]imidazolidine-4-carboxamide
SMILESO=C1NC[C@@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccccc3)n2)N1
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)13-33-12-14-5-4-6-15(9-14)18-10-19(28-20(31)17-11-26-21(32)27-17)29-30(18)16-7-2-1-3-8-16/h1-10,17H,11-13H2,(H2,26,27,32)(H,28,29,31)/t17-/m0/s1
InChIKeyLBTFELJXHTYRKI-KRWDZBQOSA-N
MW459.43 g/mol
LogP3.24
Rot. Bonds7

About (4S)-2-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]imidazolidine-4-carboxamide

(4S)-2-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]imidazolidine-4-carboxamide (PubChem CID 89476623) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is (4S)-2-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]imidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-2-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]imidazolidine-4-carboxamide
PubChem CID89476623
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name(4S)-2-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]imidazolidine-4-carboxamide
SMILESO=C1NC[C@@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccccc3)n2)N1
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)13-33-12-14-5-4-6-15(9-14)18-10-19(28-20(31)17-11-26-21(32)27-17)29-30(18)16-7-2-1-3-8-16/h1-10,17H,11-13H2,(H2,26,27,32)(H,28,29,31)/t17-/m0/s1
InChIKeyLBTFELJXHTYRKI-KRWDZBQOSA-N
XLogP3.24
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]imidazolidine-4-carboxamide?
The IUPAC name of (4S)-2-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]imidazolidine-4-carboxamide (CID 89476623) is (4S)-2-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]imidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-2-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]imidazolidine-4-carboxamide?
The canonical SMILES for (4S)-2-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]imidazolidine-4-carboxamide is O=C1NC[C@@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccccc3)n2)N1.
What is the InChIKey of (4S)-2-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]imidazolidine-4-carboxamide?
The InChIKey is LBTFELJXHTYRKI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c23-22(24,25)13-33-12-14-5-4-6-15(9-14)18-10-19(28-20(31)17-11-26-21(32)27-17)29-30(18)16-7-2-1-3-8-16/h1-10,17H,11-13H2,(H2,26,27,32)(H,28,29,31)/t17-/m0/s1.
What are the key properties of (4S)-2-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]imidazolidine-4-carboxamide?
(4S)-2-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]imidazolidine-4-carboxamide has a molecular weight of 459.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]imidazolidine-4-carboxamide is sourced from PubChem (CID 89476623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).