(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C33H33ClF3N7O2 — CID 58996716

About (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 58996716) has the molecular formula C33H33ClF3N7O2 and a molecular weight of 652.12 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 58996716
• Molecular Formula: C33H33ClF3N7O2
• Molecular Weight: 652.12 g/mol
• Exact Mass: 651.23
• IUPAC Name: (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2cncn2)CC1)[C@H]1Cc2ccc(C(F)(F)F)cc2CN1
• InChI: InChI=1S/C33H33ClF3N7O2/c34-27-9-5-22(6-10-27)15-29(41-31(45)28-17-23-7-8-26(33(35,36)37)16-25(23)18-39-28)32(46)43-13-11-42(12-14-43)30-4-2-1-3-24(30)19-44-21-38-20-40-44/h1-10,16,20-21,28-29,39H,11-15,17-19H2,(H,41,45)/t28-,29-/m1/s1
• InChIKey: IPDABSIAMSEQSK-FQLXRVMXSA-N
• XLogP: 4.09
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.12
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 58996716) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The canonical SMILES for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2cncn2)CC1)[C@H]1Cc2ccc(C(F)(F)F)cc2CN1.

What is the InChIKey of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The InChIKey is IPDABSIAMSEQSK-FQLXRVMXSA-N. The full InChI is InChI=1S/C33H33ClF3N7O2/c34-27-9-5-22(6-10-27)15-29(41-31(45)28-17-23-7-8-26(33(35,36)37)16-25(23)18-39-28)32(46)43-13-11-42(12-14-43)30-4-2-1-3-24(30)19-44-21-38-20-40-44/h1-10,16,20-21,28-29,39H,11-15,17-19H2,(H,41,45)/t28-,29-/m1/s1.

What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 652.12 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 58996716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).