(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-propan-2-yl-1,3-oxazol-5-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

C25H26ClFN4O4 — CID 68808131

IUPAC(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-propan-2-yl-1,3-oxazol-5-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
SMILESCO[C@@H]1C[C@H](C(=O)Nc2ccc(-c3ocnc3C(C)C)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C25H26ClFN4O4/c1-14(2)22-23(35-13-28-22)15-4-9-20(19(27)10-15)30-24(32)21-11-18(34-3)12-31(21)25(33)29-17-7-5-16(26)6-8-17/h4-10,13-14,18,21H,11-12H2,1-3H3,(H,29,33)(H,30,32)/t18-,21-/m1/s1
InChIKeyYGCGSDKKTBKTBE-WIYYLYMNSA-N
MW500.96 g/mol
LogP5.52
Rot. Bonds6

About (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-propan-2-yl-1,3-oxazol-5-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-propan-2-yl-1,3-oxazol-5-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide (PubChem CID 68808131) has the molecular formula C25H26ClFN4O4 and a molecular weight of 500.96 g/mol. Its IUPAC name is (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-propan-2-yl-1,3-oxazol-5-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-propan-2-yl-1,3-oxazol-5-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
PubChem CID68808131
Molecular FormulaC25H26ClFN4O4
Molecular Weight500.96 g/mol
Exact Mass500.16
IUPAC Name(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-propan-2-yl-1,3-oxazol-5-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
SMILESCO[C@@H]1C[C@H](C(=O)Nc2ccc(-c3ocnc3C(C)C)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C25H26ClFN4O4/c1-14(2)22-23(35-13-28-22)15-4-9-20(19(27)10-15)30-24(32)21-11-18(34-3)12-31(21)25(33)29-17-7-5-16(26)6-8-17/h4-10,13-14,18,21H,11-12H2,1-3H3,(H,29,33)(H,30,32)/t18-,21-/m1/s1
InChIKeyYGCGSDKKTBKTBE-WIYYLYMNSA-N
XLogP5.52
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.96
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-propan-2-yl-1,3-oxazol-5-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-propan-2-yl-1,3-oxazol-5-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide (CID 68808131) is (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-propan-2-yl-1,3-oxazol-5-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-propan-2-yl-1,3-oxazol-5-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-propan-2-yl-1,3-oxazol-5-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide is CO[C@@H]1C[C@H](C(=O)Nc2ccc(-c3ocnc3C(C)C)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-propan-2-yl-1,3-oxazol-5-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
The InChIKey is YGCGSDKKTBKTBE-WIYYLYMNSA-N. The full InChI is InChI=1S/C25H26ClFN4O4/c1-14(2)22-23(35-13-28-22)15-4-9-20(19(27)10-15)30-24(32)21-11-18(34-3)12-31(21)25(33)29-17-7-5-16(26)6-8-17/h4-10,13-14,18,21H,11-12H2,1-3H3,(H,29,33)(H,30,32)/t18-,21-/m1/s1.
What are the key properties of (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-propan-2-yl-1,3-oxazol-5-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-propan-2-yl-1,3-oxazol-5-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide has a molecular weight of 500.96 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(4-propan-2-yl-1,3-oxazol-5-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 68808131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).