methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C27H29F3N4O3 — CID 86573139

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 86573139) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 86573139
• Molecular Formula: C27H29F3N4O3
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.22
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C27H29F3N4O3/c1-16(2)23(33-26(36)37-3)25(35)34-14-4-5-22(34)24-31-15-21(32-24)19-8-6-17(7-9-19)18-10-12-20(13-11-18)27(28,29)30/h6-13,15-16,22-23H,4-5,14H2,1-3H3,(H,31,32)(H,33,36)/t22-,23+/m1/s1
• InChIKey: XFVVLCBORWIGHO-PKTZIBPZSA-N
• XLogP: 5.81
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 86573139) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is XFVVLCBORWIGHO-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-16(2)23(33-26(36)37-3)25(35)34-14-4-5-22(34)24-31-15-21(32-24)19-8-6-17(7-9-19)18-10-12-20(13-11-18)27(28,29)30/h6-13,15-16,22-23H,4-5,14H2,1-3H3,(H,31,32)(H,33,36)/t22-,23+/m1/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 514.55 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[5-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 86573139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).