(2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide

C28H27F4N3O3 — CID 165138752

IUPAC(2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCc1coc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC(F)(F)C3)c(F)c2)n1
InChIInChI=1S/C28H27F4N3O3/c1-16-15-38-24(33-16)11-25(36)35-14-20(29)10-23(35)27(37)34-26(17-5-3-2-4-6-17)18-7-8-21(22(30)9-18)19-12-28(31,32)13-19/h2-9,15,19-20,23,26H,10-14H2,1H3,(H,34,37)/t20-,23+,26+/m1/s1
InChIKeyXEXBUDCGZJLHIQ-SEIBCYHCSA-N
MW529.53 g/mol
LogP5.02
Rot. Bonds7

About (2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165138752) has the molecular formula C28H27F4N3O3 and a molecular weight of 529.53 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165138752
Molecular FormulaC28H27F4N3O3
Molecular Weight529.53 g/mol
Exact Mass529.20
IUPAC Name(2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCc1coc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC(F)(F)C3)c(F)c2)n1
InChIInChI=1S/C28H27F4N3O3/c1-16-15-38-24(33-16)11-25(36)35-14-20(29)10-23(35)27(37)34-26(17-5-3-2-4-6-17)18-7-8-21(22(30)9-18)19-12-28(31,32)13-19/h2-9,15,19-20,23,26H,10-14H2,1H3,(H,34,37)/t20-,23+,26+/m1/s1
InChIKeyXEXBUDCGZJLHIQ-SEIBCYHCSA-N
XLogP5.02
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide (CID 165138752) is (2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide is Cc1coc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC(F)(F)C3)c(F)c2)n1.
What is the InChIKey of (2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is XEXBUDCGZJLHIQ-SEIBCYHCSA-N. The full InChI is InChI=1S/C28H27F4N3O3/c1-16-15-38-24(33-16)11-25(36)35-14-20(29)10-23(35)27(37)34-26(17-5-3-2-4-6-17)18-7-8-21(22(30)9-18)19-12-28(31,32)13-19/h2-9,15,19-20,23,26H,10-14H2,1H3,(H,34,37)/t20-,23+,26+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 529.53 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(S)-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-phenylmethyl]-4-fluoro-1-[2-(4-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).