(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide

C26H26F2N4O4 — CID 165138510

IUPAC(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCn1c(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)noc1=O
InChIInChI=1S/C26H26F2N4O4/c1-31-22(30-36-26(31)35)13-23(33)32-14-18(27)12-21(32)25(34)29-24(16-5-3-2-4-6-16)17-9-10-19(15-7-8-15)20(28)11-17/h2-6,9-11,15,18,21,24H,7-8,12-14H2,1H3,(H,29,34)/t18-,21+,24+/m1/s1
InChIKeyVITXUOHXJJRUIR-ZHRMCQFGSA-N
MW496.51 g/mol
LogP2.78
Rot. Bonds7

About (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165138510) has the molecular formula C26H26F2N4O4 and a molecular weight of 496.51 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165138510
Molecular FormulaC26H26F2N4O4
Molecular Weight496.51 g/mol
Exact Mass496.19
IUPAC Name(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCn1c(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)noc1=O
InChIInChI=1S/C26H26F2N4O4/c1-31-22(30-36-26(31)35)13-23(33)32-14-18(27)12-21(32)25(34)29-24(16-5-3-2-4-6-16)17-9-10-19(15-7-8-15)20(28)11-17/h2-6,9-11,15,18,21,24H,7-8,12-14H2,1H3,(H,29,34)/t18-,21+,24+/m1/s1
InChIKeyVITXUOHXJJRUIR-ZHRMCQFGSA-N
XLogP2.78
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide (CID 165138510) is (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide is Cn1c(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)noc1=O.
What is the InChIKey of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is VITXUOHXJJRUIR-ZHRMCQFGSA-N. The full InChI is InChI=1S/C26H26F2N4O4/c1-31-22(30-36-26(31)35)13-23(33)32-14-18(27)12-21(32)25(34)29-24(16-5-3-2-4-6-16)17-9-10-19(15-7-8-15)20(28)11-17/h2-6,9-11,15,18,21,24H,7-8,12-14H2,1H3,(H,29,34)/t18-,21+,24+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 496.51 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).