(3S)-N-[3-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-2-(4-fluorophenyl)-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide

C23H21ClF4N4O3 — CID 144542986

IUPAC(3S)-N-[3-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-2-(4-fluorophenyl)-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)NC2C=C(c3cc(Cl)cc(COCC(F)(F)F)c3)N(c3ccc(F)cc3)N2)CN1
InChIInChI=1S/C23H21ClF4N4O3/c24-16-6-13(11-35-12-23(26,27)28)5-14(7-16)19-9-20(30-22(34)15-8-21(33)29-10-15)31-32(19)18-3-1-17(25)2-4-18/h1-7,9,15,20,31H,8,10-12H2,(H,29,33)(H,30,34)/t15-,20?/m0/s1
InChIKeyJZHSWYMLBSABSN-OOJLDXBWSA-N
MW512.89 g/mol
LogP3.50
Rot. Bonds7

About (3S)-N-[3-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-2-(4-fluorophenyl)-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[3-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-2-(4-fluorophenyl)-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 144542986) has the molecular formula C23H21ClF4N4O3 and a molecular weight of 512.89 g/mol. Its IUPAC name is (3S)-N-[3-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-2-(4-fluorophenyl)-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-2-(4-fluorophenyl)-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID144542986
Molecular FormulaC23H21ClF4N4O3
Molecular Weight512.89 g/mol
Exact Mass512.12
IUPAC Name(3S)-N-[3-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-2-(4-fluorophenyl)-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)NC2C=C(c3cc(Cl)cc(COCC(F)(F)F)c3)N(c3ccc(F)cc3)N2)CN1
InChIInChI=1S/C23H21ClF4N4O3/c24-16-6-13(11-35-12-23(26,27)28)5-14(7-16)19-9-20(30-22(34)15-8-21(33)29-10-15)31-32(19)18-3-1-17(25)2-4-18/h1-7,9,15,20,31H,8,10-12H2,(H,29,33)(H,30,34)/t15-,20?/m0/s1
InChIKeyJZHSWYMLBSABSN-OOJLDXBWSA-N
XLogP3.50
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.89
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[3-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-2-(4-fluorophenyl)-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-2-(4-fluorophenyl)-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-2-(4-fluorophenyl)-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide (CID 144542986) is (3S)-N-[3-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-2-(4-fluorophenyl)-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-2-(4-fluorophenyl)-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-2-(4-fluorophenyl)-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide is O=C1C[C@H](C(=O)NC2C=C(c3cc(Cl)cc(COCC(F)(F)F)c3)N(c3ccc(F)cc3)N2)CN1.
What is the InChIKey of (3S)-N-[3-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-2-(4-fluorophenyl)-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JZHSWYMLBSABSN-OOJLDXBWSA-N. The full InChI is InChI=1S/C23H21ClF4N4O3/c24-16-6-13(11-35-12-23(26,27)28)5-14(7-16)19-9-20(30-22(34)15-8-21(33)29-10-15)31-32(19)18-3-1-17(25)2-4-18/h1-7,9,15,20,31H,8,10-12H2,(H,29,33)(H,30,34)/t15-,20?/m0/s1.
What are the key properties of (3S)-N-[3-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-2-(4-fluorophenyl)-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[3-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-2-(4-fluorophenyl)-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 512.89 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[3-chloro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-2-(4-fluorophenyl)-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 144542986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).