(4-methoxyphenyl)methyl 3-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate

C40H47F3N4O3 — CID 57124448

About (4-methoxyphenyl)methyl 3-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate

(4-methoxyphenyl)methyl 3-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate (PubChem CID 57124448) has the molecular formula C40H47F3N4O3 and a molecular weight of 688.84 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 3-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate
• PubChem CID: 57124448
• Molecular Formula: C40H47F3N4O3
• Molecular Weight: 688.84 g/mol
• Exact Mass: 688.36
• IUPAC Name: (4-methoxyphenyl)methyl 3-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate
• SMILES: COc1ccc(COC(=O)CC(C)(C)N2C[C@H](CN3CCC(n4cc(Cc5ccccc5)nc4C(F)F)CC3)[C@@H](c3cccc(F)c3)C2)cc1
• InChI: InChI=1S/C40H47F3N4O3/c1-40(2,22-37(48)50-27-29-12-14-35(49-3)15-13-29)46-24-31(36(26-46)30-10-7-11-32(41)21-30)23-45-18-16-34(17-19-45)47-25-33(44-39(47)38(42)43)20-28-8-5-4-6-9-28/h4-15,21,25,31,34,36,38H,16-20,22-24,26-27H2,1-3H3/t31-,36+/m0/s1
• InChIKey: MSVBGQAXKKZTIP-SVXHESJVSA-N
• XLogP: 7.82
• TPSA: 59.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.84
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate?

The IUPAC name of (4-methoxyphenyl)methyl 3-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate (CID 57124448) is (4-methoxyphenyl)methyl 3-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate.

What is the SMILES notation for (4-methoxyphenyl)methyl 3-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate?

The canonical SMILES for (4-methoxyphenyl)methyl 3-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate is COc1ccc(COC(=O)CC(C)(C)N2C[C@H](CN3CCC(n4cc(Cc5ccccc5)nc4C(F)F)CC3)[C@@H](c3cccc(F)c3)C2)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl 3-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate?

The InChIKey is MSVBGQAXKKZTIP-SVXHESJVSA-N. The full InChI is InChI=1S/C40H47F3N4O3/c1-40(2,22-37(48)50-27-29-12-14-35(49-3)15-13-29)46-24-31(36(26-46)30-10-7-11-32(41)21-30)23-45-18-16-34(17-19-45)47-25-33(44-39(47)38(42)43)20-28-8-5-4-6-9-28/h4-15,21,25,31,34,36,38H,16-20,22-24,26-27H2,1-3H3/t31-,36+/m0/s1.

What are the key properties of (4-methoxyphenyl)methyl 3-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate?

(4-methoxyphenyl)methyl 3-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate has a molecular weight of 688.84 g/mol, XLogP of 7.82, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 3-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoate is sourced from PubChem (CID 57124448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).