(3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide

C25H21ClF4N4O3 — CID 46835135

IUPAC(3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide
SMILESO=C(Nc1ccc(Cl)cc1)[C@H]1CN(CC(F)(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIInChI=1S/C25H21ClF4N4O3/c26-15-4-6-16(7-5-15)31-23(36)18-12-33(14-25(28,29)30)13-19(18)24(37)32-21-9-8-17(11-20(21)27)34-10-2-1-3-22(34)35/h1-11,18-19H,12-14H2,(H,31,36)(H,32,37)/t18-,19-/m0/s1
InChIKeyTYMJFUUUNPEDQB-OALUTQOASA-N
MW536.91 g/mol
LogP4.32
Rot. Bonds6

About (3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide

(3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide (PubChem CID 46835135) has the molecular formula C25H21ClF4N4O3 and a molecular weight of 536.91 g/mol. Its IUPAC name is (3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide.

Molecular Properties

Compound Name(3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide
PubChem CID46835135
Molecular FormulaC25H21ClF4N4O3
Molecular Weight536.91 g/mol
Exact Mass536.12
IUPAC Name(3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide
SMILESO=C(Nc1ccc(Cl)cc1)[C@H]1CN(CC(F)(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIInChI=1S/C25H21ClF4N4O3/c26-15-4-6-16(7-5-15)31-23(36)18-12-33(14-25(28,29)30)13-19(18)24(37)32-21-9-8-17(11-20(21)27)34-10-2-1-3-22(34)35/h1-11,18-19H,12-14H2,(H,31,36)(H,32,37)/t18-,19-/m0/s1
InChIKeyTYMJFUUUNPEDQB-OALUTQOASA-N
XLogP4.32
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.91
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide?
The IUPAC name of (3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide (CID 46835135) is (3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide.
What is the SMILES notation for (3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide?
The canonical SMILES for (3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide is O=C(Nc1ccc(Cl)cc1)[C@H]1CN(CC(F)(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F.
What is the InChIKey of (3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide?
The InChIKey is TYMJFUUUNPEDQB-OALUTQOASA-N. The full InChI is InChI=1S/C25H21ClF4N4O3/c26-15-4-6-16(7-5-15)31-23(36)18-12-33(14-25(28,29)30)13-19(18)24(37)32-21-9-8-17(11-20(21)27)34-10-2-1-3-22(34)35/h1-11,18-19H,12-14H2,(H,31,36)(H,32,37)/t18-,19-/m0/s1.
What are the key properties of (3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide?
(3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide has a molecular weight of 536.91 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 46835135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).