(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[ethyl(propan-2-yl)carbamoyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

C25H30ClFN4O4 — CID 68808029

IUPAC(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[ethyl(propan-2-yl)carbamoyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
SMILESCCN(C(=O)c1ccc(NC(=O)[C@H]2C[C@@H](OC)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1)C(C)C
InChIInChI=1S/C25H30ClFN4O4/c1-5-30(15(2)3)24(33)16-6-11-21(20(27)12-16)29-23(32)22-13-19(35-4)14-31(22)25(34)28-18-9-7-17(26)8-10-18/h6-12,15,19,22H,5,13-14H2,1-4H3,(H,28,34)(H,29,32)/t19-,22-/m1/s1
InChIKeyYAGLHYSFFZXAPJ-DENIHFKCSA-N
MW504.99 g/mol
LogP4.61
Rot. Bonds7

About (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[ethyl(propan-2-yl)carbamoyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[ethyl(propan-2-yl)carbamoyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide (PubChem CID 68808029) has the molecular formula C25H30ClFN4O4 and a molecular weight of 504.99 g/mol. Its IUPAC name is (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[ethyl(propan-2-yl)carbamoyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[ethyl(propan-2-yl)carbamoyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
PubChem CID68808029
Molecular FormulaC25H30ClFN4O4
Molecular Weight504.99 g/mol
Exact Mass504.19
IUPAC Name(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[ethyl(propan-2-yl)carbamoyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
SMILESCCN(C(=O)c1ccc(NC(=O)[C@H]2C[C@@H](OC)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1)C(C)C
InChIInChI=1S/C25H30ClFN4O4/c1-5-30(15(2)3)24(33)16-6-11-21(20(27)12-16)29-23(32)22-13-19(35-4)14-31(22)25(34)28-18-9-7-17(26)8-10-18/h6-12,15,19,22H,5,13-14H2,1-4H3,(H,28,34)(H,29,32)/t19-,22-/m1/s1
InChIKeyYAGLHYSFFZXAPJ-DENIHFKCSA-N
XLogP4.61
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.99
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-(4-chlorophenyl)-2-N-[4-(dimethylcarbamoyl)-2-fluorophenyl]-4-ethoxypyrrolidine-1,2-dicarboxamide
CID 21026090
(2R,4R)-2-N-[4-(5-chloro-2-oxo-1-pyridinyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 59768169
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-hydroxy-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 68808052
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-(5,5-dimethyl-2-oxo-3-propan-2-ylimidazolidin-1-yl)-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 68807963
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 10311348
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 21026057
2-N-[4-[2-(aminomethyl)-5-oxo-2H-pyrrol-1-yl]-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 10128319
4-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]thiophene-3-carboxylic acid
CID 22181625
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-methyl-1,2-oxazol-3-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 68820034
(2R,4R)-2-N-[4-(3-benzoyl-2-oxopyrrolidin-1-yl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 68913283
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-oxofuro[3,2-c]pyridin-5-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 69215112
3-[4-[[(2R,4R)-1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,2-oxazole-4-carboxylic acid
CID 68807474

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[ethyl(propan-2-yl)carbamoyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[ethyl(propan-2-yl)carbamoyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide (CID 68808029) is (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[ethyl(propan-2-yl)carbamoyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[ethyl(propan-2-yl)carbamoyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[ethyl(propan-2-yl)carbamoyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide is CCN(C(=O)c1ccc(NC(=O)[C@H]2C[C@@H](OC)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1)C(C)C.
What is the InChIKey of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[ethyl(propan-2-yl)carbamoyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
The InChIKey is YAGLHYSFFZXAPJ-DENIHFKCSA-N. The full InChI is InChI=1S/C25H30ClFN4O4/c1-5-30(15(2)3)24(33)16-6-11-21(20(27)12-16)29-23(32)22-13-19(35-4)14-31(22)25(34)28-18-9-7-17(26)8-10-18/h6-12,15,19,22H,5,13-14H2,1-4H3,(H,28,34)(H,29,32)/t19-,22-/m1/s1.
What are the key properties of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[ethyl(propan-2-yl)carbamoyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[ethyl(propan-2-yl)carbamoyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide has a molecular weight of 504.99 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[ethyl(propan-2-yl)carbamoyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 68808029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).