N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

C22H27F3N4O3 — CID 156873435

IUPACN-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(-c2ccccc2C(F)(F)F)[nH]1)C(C)(C)C
InChIInChI=1S/C22H27F3N4O3/c1-12(30)27-18(21(2,3)4)20(32)29-11-13(31)9-17(29)19-26-10-16(28-19)14-7-5-6-8-15(14)22(23,24)25/h5-8,10,13,17-18,31H,9,11H2,1-4H3,(H,26,28)(H,27,30)/t13-,17+,18-/m1/s1
InChIKeyJFPGODRLGDSMBC-JEBQAFNWSA-N
MW452.48 g/mol
LogP3.28
Rot. Bonds4

About N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (PubChem CID 156873435) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
PubChem CID156873435
Molecular FormulaC22H27F3N4O3
Molecular Weight452.48 g/mol
Exact Mass452.20
IUPAC NameN-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(-c2ccccc2C(F)(F)F)[nH]1)C(C)(C)C
InChIInChI=1S/C22H27F3N4O3/c1-12(30)27-18(21(2,3)4)20(32)29-11-13(31)9-17(29)19-26-10-16(28-19)14-7-5-6-8-15(14)22(23,24)25/h5-8,10,13,17-18,31H,9,11H2,1-4H3,(H,26,28)(H,27,30)/t13-,17+,18-/m1/s1
InChIKeyJFPGODRLGDSMBC-JEBQAFNWSA-N
XLogP3.28
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (CID 156873435) is N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(-c2ccccc2C(F)(F)F)[nH]1)C(C)(C)C.
What is the InChIKey of N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
The InChIKey is JFPGODRLGDSMBC-JEBQAFNWSA-N. The full InChI is InChI=1S/C22H27F3N4O3/c1-12(30)27-18(21(2,3)4)20(32)29-11-13(31)9-17(29)19-26-10-16(28-19)14-7-5-6-8-15(14)22(23,24)25/h5-8,10,13,17-18,31H,9,11H2,1-4H3,(H,26,28)(H,27,30)/t13-,17+,18-/m1/s1.
What are the key properties of N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide has a molecular weight of 452.48 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[2-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 156873435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).