(3R)-3-amino-1-[4-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

C19H22ClF6N5O — CID 118736619

About (3R)-3-amino-1-[4-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

(3R)-3-amino-1-[4-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (PubChem CID 118736619) has the molecular formula C19H22ClF6N5O and a molecular weight of 485.86 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[4-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
• PubChem CID: 118736619
• Molecular Formula: C19H22ClF6N5O
• Molecular Weight: 485.86 g/mol
• Exact Mass: 485.14
• IUPAC Name: (3R)-3-amino-1-[4-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
• SMILES: Cc1nnc(C(F)(F)F)n1C1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1.Cl
• InChI: InChI=1S/C19H21F6N5O.ClH/c1-10-27-28-18(19(23,24)25)30(10)13-2-4-29(5-3-13)17(31)8-12(26)6-11-7-15(21)16(22)9-14(11)20;/h7,9,12-13H,2-6,8,26H2,1H3;1H/t12-;/m1./s1
• InChIKey: ZLSVEVQPPQDXMF-UTONKHPSSA-N
• XLogP: 3.57
• TPSA: 77.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.86
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[4-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?

The IUPAC name of (3R)-3-amino-1-[4-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (CID 118736619) is (3R)-3-amino-1-[4-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.

What is the SMILES notation for (3R)-3-amino-1-[4-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?

The canonical SMILES for (3R)-3-amino-1-[4-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is Cc1nnc(C(F)(F)F)n1C1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1.Cl.

What is the InChIKey of (3R)-3-amino-1-[4-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?

The InChIKey is ZLSVEVQPPQDXMF-UTONKHPSSA-N. The full InChI is InChI=1S/C19H21F6N5O.ClH/c1-10-27-28-18(19(23,24)25)30(10)13-2-4-29(5-3-13)17(31)8-12(26)6-11-7-15(21)16(22)9-14(11)20;/h7,9,12-13H,2-6,8,26H2,1H3;1H/t12-;/m1./s1.

What are the key properties of (3R)-3-amino-1-[4-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?

(3R)-3-amino-1-[4-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride has a molecular weight of 485.86 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[4-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 118736619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).