(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[[3-(dimethylamino)-2-oxopropyl]amino]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide

C23H27ClFN5O4 — CID 69126716

IUPAC(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[[3-(dimethylamino)-2-oxopropyl]amino]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
SMILESCN(C)CC(=O)CNc1ccc(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C23H27ClFN5O4/c1-29(2)12-18(32)11-26-16-7-8-20(19(25)9-16)28-22(33)21-10-17(31)13-30(21)23(34)27-15-5-3-14(24)4-6-15/h3-9,17,21,26,31H,10-13H2,1-2H3,(H,27,34)(H,28,33)/t17-,21-/m1/s1
InChIKeyZLHBOWQZVOUDMY-DYESRHJHSA-N
MW491.95 g/mol
LogP2.63
Rot. Bonds8

About (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[[3-(dimethylamino)-2-oxopropyl]amino]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide

(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[[3-(dimethylamino)-2-oxopropyl]amino]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide (PubChem CID 69126716) has the molecular formula C23H27ClFN5O4 and a molecular weight of 491.95 g/mol. Its IUPAC name is (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[[3-(dimethylamino)-2-oxopropyl]amino]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[[3-(dimethylamino)-2-oxopropyl]amino]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
PubChem CID69126716
Molecular FormulaC23H27ClFN5O4
Molecular Weight491.95 g/mol
Exact Mass491.17
IUPAC Name(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[[3-(dimethylamino)-2-oxopropyl]amino]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
SMILESCN(C)CC(=O)CNc1ccc(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C23H27ClFN5O4/c1-29(2)12-18(32)11-26-16-7-8-20(19(25)9-16)28-22(33)21-10-17(31)13-30(21)23(34)27-15-5-3-14(24)4-6-15/h3-9,17,21,26,31H,10-13H2,1-2H3,(H,27,34)(H,28,33)/t17-,21-/m1/s1
InChIKeyZLHBOWQZVOUDMY-DYESRHJHSA-N
XLogP2.63
TPSA114.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Eribaxaban
CID 11634458
(2R,4R)-1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 9912033
(2R,4R)-N1-(4-Chlorophenyl)-N2-(2-fluoro-4-(3-methyl-2-oxopyridin-1(2H)-yl)phenyl)-4-hydroxy-4-methylpyrrolidine-1,2-dicarboxamide
CID 44582204
(2R,4R)-N1-(4-Chlorophenyl)-N2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)-4-methoxy-4-methylpyrrolidine-1,2-dicarboxamide
CID 44582205
(2R,4R)-N1-(4-Chlorophenyl)-4-ethyl-N2-(2-fluoro-4-(3-methyl-2-oxopyridin-1(2H)-yl)phenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 44582206
(2R,4R)-N1-(4-Chlorophenyl)-4-ethyl-N2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 44582207
(2R,4R)-N1-(4-Chlorophenyl)-4-ethyl-N2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 44582221
(2R,4R)-N1-(4-Chlorophenyl)-4-ethoxy-4-ethyl-N2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)pyrrolidine-1,2-dicarboxamide
CID 44582222
(2S,4R)-isobutyl 2-((4-chlorophenyl)carbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 774378
(2R,4R)-1-N-(4-chlorophenyl)-4-ethoxy-2-N-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 11306315
US11008301, Example 83
CID 156193305
US11008301, Example 81
CID 156193321

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[[3-(dimethylamino)-2-oxopropyl]amino]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[[3-(dimethylamino)-2-oxopropyl]amino]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide (CID 69126716) is (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[[3-(dimethylamino)-2-oxopropyl]amino]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[[3-(dimethylamino)-2-oxopropyl]amino]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[[3-(dimethylamino)-2-oxopropyl]amino]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide is CN(C)CC(=O)CNc1ccc(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[[3-(dimethylamino)-2-oxopropyl]amino]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
The InChIKey is ZLHBOWQZVOUDMY-DYESRHJHSA-N. The full InChI is InChI=1S/C23H27ClFN5O4/c1-29(2)12-18(32)11-26-16-7-8-20(19(25)9-16)28-22(33)21-10-17(31)13-30(21)23(34)27-15-5-3-14(24)4-6-15/h3-9,17,21,26,31H,10-13H2,1-2H3,(H,27,34)(H,28,33)/t17-,21-/m1/s1.
What are the key properties of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[[3-(dimethylamino)-2-oxopropyl]amino]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide?
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[[3-(dimethylamino)-2-oxopropyl]amino]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide has a molecular weight of 491.95 g/mol, XLogP of 2.63, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[[3-(dimethylamino)-2-oxopropyl]amino]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 69126716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).