(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C36H43ClF3N5O2 — CID 58786387

About (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 58786387) has the molecular formula C36H43ClF3N5O2 and a molecular weight of 670.22 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 58786387
• Molecular Formula: C36H43ClF3N5O2
• Molecular Weight: 670.22 g/mol
• Exact Mass: 669.31
• IUPAC Name: (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: CCN(CC)CC(c1cccc(C(F)(F)F)c1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
• InChI: InChI=1S/C36H43ClF3N5O2/c1-3-43(4-2)24-33(27-10-7-11-29(21-27)36(38,39)40)44-16-18-45(19-17-44)35(47)32(20-25-12-14-30(37)15-13-25)42-34(46)31-22-26-8-5-6-9-28(26)23-41-31/h5-15,21,31-33,41H,3-4,16-20,22-24H2,1-2H3,(H,42,46)/t31-,32-,33?/m1/s1
• InChIKey: UXIIIQDLOCGGCP-NWBPNMJXSA-N
• XLogP: 5.33
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.22
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 58786387) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The canonical SMILES for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CCN(CC)CC(c1cccc(C(F)(F)F)c1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1.

What is the InChIKey of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The InChIKey is UXIIIQDLOCGGCP-NWBPNMJXSA-N. The full InChI is InChI=1S/C36H43ClF3N5O2/c1-3-43(4-2)24-33(27-10-7-11-29(21-27)36(38,39)40)44-16-18-45(19-17-44)35(47)32(20-25-12-14-30(37)15-13-25)42-34(46)31-22-26-8-5-6-9-28(26)23-41-31/h5-15,21,31-33,41H,3-4,16-20,22-24H2,1-2H3,(H,42,46)/t31-,32-,33?/m1/s1.

What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 670.22 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 58786387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).