methyl 4-[4-[3-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate

C31H31F2N5O5 — CID 155923871

About methyl 4-[4-[3-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate

methyl 4-[4-[3-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate (PubChem CID 155923871) has the molecular formula C31H31F2N5O5 and a molecular weight of 591.62 g/mol. Its IUPAC name is methyl 4-[4-[3-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[4-[3-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate
• PubChem CID: 155923871
• Molecular Formula: C31H31F2N5O5
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.23
• IUPAC Name: methyl 4-[4-[3-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate
• SMILES: COC(=O)CCCn1cc(-c2cccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)c2)nn1
• InChI: InChI=1S/C31H31F2N5O5/c1-37(25-9-11-26(42-2)12-10-25)31(41)27(16-20-14-23(32)18-24(33)15-20)34-30(40)22-7-4-6-21(17-22)28-19-38(36-35-28)13-5-8-29(39)43-3/h4,6-7,9-12,14-15,17-19,27H,5,8,13,16H2,1-3H3,(H,34,40)/t27-/m0/s1
• InChIKey: HGADZCHWWPMROV-MHZLTWQESA-N
• XLogP: 4.19
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate?

The IUPAC name of methyl 4-[4-[3-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate (CID 155923871) is methyl 4-[4-[3-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate.

What is the SMILES notation for methyl 4-[4-[3-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate?

The canonical SMILES for methyl 4-[4-[3-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate is COC(=O)CCCn1cc(-c2cccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)c2)nn1.

What is the InChIKey of methyl 4-[4-[3-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate?

The InChIKey is HGADZCHWWPMROV-MHZLTWQESA-N. The full InChI is InChI=1S/C31H31F2N5O5/c1-37(25-9-11-26(42-2)12-10-25)31(41)27(16-20-14-23(32)18-24(33)15-20)34-30(40)22-7-4-6-21(17-22)28-19-38(36-35-28)13-5-8-29(39)43-3/h4,6-7,9-12,14-15,17-19,27H,5,8,13,16H2,1-3H3,(H,34,40)/t27-/m0/s1.

What are the key properties of methyl 4-[4-[3-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate?

methyl 4-[4-[3-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate has a molecular weight of 591.62 g/mol, XLogP of 4.19, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[3-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate is sourced from PubChem (CID 155923871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).