1-N-[(2S,3R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]-1-(3,4,5-trifluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C33H37F6N3O3 — CID 87592827

About 1-N-[(2S,3R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]-1-(3,4,5-trifluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]-1-(3,4,5-trifluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 87592827) has the molecular formula C33H37F6N3O3 and a molecular weight of 637.67 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]-1-(3,4,5-trifluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]-1-(3,4,5-trifluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 87592827
• Molecular Formula: C33H37F6N3O3
• Molecular Weight: 637.67 g/mol
• Exact Mass: 637.27
• IUPAC Name: 1-N-[(2S,3R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]-1-(3,4,5-trifluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)c(F)c(F)c2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C33H37F6N3O3/c1-4-9-42(10-5-2)32(45)24-12-20(3)11-23(17-24)31(44)41-28(16-22-14-26(34)30(36)27(35)15-22)29(43)19-40-18-21-7-6-8-25(13-21)33(37,38)39/h6-8,11-15,17,28-29,40,43H,4-5,9-10,16,18-19H2,1-3H3,(H,41,44)/t28-,29+/m0/s1
• InChIKey: ATZLBNGALPWGET-URLMMPGGSA-N
• XLogP: 6.19
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.67
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]-1-(3,4,5-trifluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]-1-(3,4,5-trifluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 87592827) is 1-N-[(2S,3R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]-1-(3,4,5-trifluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]-1-(3,4,5-trifluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]-1-(3,4,5-trifluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)c(F)c(F)c2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]-1-(3,4,5-trifluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is ATZLBNGALPWGET-URLMMPGGSA-N. The full InChI is InChI=1S/C33H37F6N3O3/c1-4-9-42(10-5-2)32(45)24-12-20(3)11-23(17-24)31(44)41-28(16-22-14-26(34)30(36)27(35)15-22)29(43)19-40-18-21-7-6-8-25(13-21)33(37,38)39/h6-8,11-15,17,28-29,40,43H,4-5,9-10,16,18-19H2,1-3H3,(H,41,44)/t28-,29+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]-1-(3,4,5-trifluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]-1-(3,4,5-trifluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 637.67 g/mol, XLogP of 6.19, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]-1-(3,4,5-trifluorophenyl)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 87592827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).