(2R)-2-[[3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride

C35H48Cl3F3N4O2 — CID 173184507

About (2R)-2-[[3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride

(2R)-2-[[3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride (PubChem CID 173184507) has the molecular formula C35H48Cl3F3N4O2 and a molecular weight of 720.15 g/mol. Its IUPAC name is (2R)-2-[[3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride.

Molecular Properties

• Compound Name: (2R)-2-[[3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
• PubChem CID: 173184507
• Molecular Formula: C35H48Cl3F3N4O2
• Molecular Weight: 720.15 g/mol
• Exact Mass: 718.28
• IUPAC Name: (2R)-2-[[3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
• SMILES: CCn1nc(Cc2cc(F)cc(F)c2)cc1C1CCN(CC2CC(N(C)[C@@H](C(=O)O)C(C)C)CC2c2cccc(F)c2)CC1.Cl.Cl.Cl
• InChI: InChI=1S/C35H45F3N4O2.3ClH/c1-5-42-33(19-30(39-42)15-23-13-28(37)18-29(38)14-23)24-9-11-41(12-10-24)21-26-17-31(40(4)34(22(2)3)35(43)44)20-32(26)25-7-6-8-27(36)16-25;;;/h6-8,13-14,16,18-19,22,24,26,31-32,34H,5,9-12,15,17,20-21H2,1-4H3,(H,43,44);3*1H/t26?,31?,32?,34-;;;/m1.../s1
• InChIKey: XLOIJEPWYAMACQ-JVKSMKDKSA-N
• XLogP: 7.96
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.15
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride?

The IUPAC name of (2R)-2-[[3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride (CID 173184507) is (2R)-2-[[3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride.

What is the SMILES notation for (2R)-2-[[3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride?

The canonical SMILES for (2R)-2-[[3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride is CCn1nc(Cc2cc(F)cc(F)c2)cc1C1CCN(CC2CC(N(C)[C@@H](C(=O)O)C(C)C)CC2c2cccc(F)c2)CC1.Cl.Cl.Cl.

What is the InChIKey of (2R)-2-[[3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride?

The InChIKey is XLOIJEPWYAMACQ-JVKSMKDKSA-N. The full InChI is InChI=1S/C35H45F3N4O2.3ClH/c1-5-42-33(19-30(39-42)15-23-13-28(37)18-29(38)14-23)24-9-11-41(12-10-24)21-26-17-31(40(4)34(22(2)3)35(43)44)20-32(26)25-7-6-8-27(36)16-25;;;/h6-8,13-14,16,18-19,22,24,26,31-32,34H,5,9-12,15,17,20-21H2,1-4H3,(H,43,44);3*1H/t26?,31?,32?,34-;;;/m1.../s1.

What are the key properties of (2R)-2-[[3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride?

(2R)-2-[[3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride has a molecular weight of 720.15 g/mol, XLogP of 7.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride is sourced from PubChem (CID 173184507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).