(2R)-1-[4-[[1-[4-(azetidine-1-carbonyl)-3-chlorophenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropan-1-one

C30H33Cl3F3N3O3 — CID 145323064

About (2R)-1-[4-[[1-[4-(azetidine-1-carbonyl)-3-chlorophenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropan-1-one

(2R)-1-[4-[[1-[4-(azetidine-1-carbonyl)-3-chlorophenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropan-1-one (PubChem CID 145323064) has the molecular formula C30H33Cl3F3N3O3 and a molecular weight of 646.97 g/mol. Its IUPAC name is (2R)-1-[4-[[1-[4-(azetidine-1-carbonyl)-3-chlorophenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[4-[[1-[4-(azetidine-1-carbonyl)-3-chlorophenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropan-1-one
• PubChem CID: 145323064
• Molecular Formula: C30H33Cl3F3N3O3
• Molecular Weight: 646.97 g/mol
• Exact Mass: 645.15
• IUPAC Name: (2R)-1-[4-[[1-[4-(azetidine-1-carbonyl)-3-chlorophenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropan-1-one
• SMILES: O=C(c1ccc(N2CCC(CC3CCN(C(=O)[C@](O)(c4cc(Cl)cc(Cl)c4)C(F)(F)F)CC3)CC2)cc1Cl)N1CCC1
• InChI: InChI=1S/C30H33Cl3F3N3O3/c31-22-15-21(16-23(32)17-22)29(42,30(34,35)36)28(41)39-12-6-20(7-13-39)14-19-4-10-37(11-5-19)24-2-3-25(26(33)18-24)27(40)38-8-1-9-38/h2-3,15-20,42H,1,4-14H2/t29-/m1/s1
• InChIKey: QFRTVIDQVMMCPD-GDLZYMKVSA-N
• XLogP: 6.79
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.97
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[[1-[4-(azetidine-1-carbonyl)-3-chlorophenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropan-1-one?

The IUPAC name of (2R)-1-[4-[[1-[4-(azetidine-1-carbonyl)-3-chlorophenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropan-1-one (CID 145323064) is (2R)-1-[4-[[1-[4-(azetidine-1-carbonyl)-3-chlorophenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropan-1-one.

What is the SMILES notation for (2R)-1-[4-[[1-[4-(azetidine-1-carbonyl)-3-chlorophenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropan-1-one?

The canonical SMILES for (2R)-1-[4-[[1-[4-(azetidine-1-carbonyl)-3-chlorophenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropan-1-one is O=C(c1ccc(N2CCC(CC3CCN(C(=O)[C@](O)(c4cc(Cl)cc(Cl)c4)C(F)(F)F)CC3)CC2)cc1Cl)N1CCC1.

What is the InChIKey of (2R)-1-[4-[[1-[4-(azetidine-1-carbonyl)-3-chlorophenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropan-1-one?

The InChIKey is QFRTVIDQVMMCPD-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H33Cl3F3N3O3/c31-22-15-21(16-23(32)17-22)29(42,30(34,35)36)28(41)39-12-6-20(7-13-39)14-19-4-10-37(11-5-19)24-2-3-25(26(33)18-24)27(40)38-8-1-9-38/h2-3,15-20,42H,1,4-14H2/t29-/m1/s1.

What are the key properties of (2R)-1-[4-[[1-[4-(azetidine-1-carbonyl)-3-chlorophenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropan-1-one?

(2R)-1-[4-[[1-[4-(azetidine-1-carbonyl)-3-chlorophenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropan-1-one has a molecular weight of 646.97 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[[1-[4-(azetidine-1-carbonyl)-3-chlorophenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropan-1-one is sourced from PubChem (CID 145323064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).