N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-3-(2H-tetrazol-1-ium-1-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetate

C25H21Cl2F3N6O3 — CID 157121682

About N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-3-(2H-tetrazol-1-ium-1-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetate

N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-3-(2H-tetrazol-1-ium-1-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetate (PubChem CID 157121682) has the molecular formula C25H21Cl2F3N6O3 and a molecular weight of 581.38 g/mol. Its IUPAC name is N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-3-(2H-tetrazol-1-ium-1-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-3-(2H-tetrazol-1-ium-1-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetate
• PubChem CID: 157121682
• Molecular Formula: C25H21Cl2F3N6O3
• Molecular Weight: 581.38 g/mol
• Exact Mass: 580.10
• IUPAC Name: N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-3-(2H-tetrazol-1-ium-1-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetate
• SMILES: C[C@@H](NC(=O)c1ccncc1-[n+]1cnn[nH]1)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C23H20Cl2N6O.C2HF3O2/c1-15(28-23(32)20-10-11-26-13-22(20)31-14-27-29-30-31)21(17-4-8-19(25)9-5-17)12-16-2-6-18(24)7-3-16;3-2(4,5)1(6)7/h2-11,13-15,21H,12H2,1H3,(H,28,32);(H,6,7)/t15-,21+;/m1./s1
• InChIKey: IZFIORIPXNTYHX-WSZABJOTSA-N
• XLogP: 3.23
• TPSA: 127.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.38
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-3-(2H-tetrazol-1-ium-1-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetate?

The IUPAC name of N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-3-(2H-tetrazol-1-ium-1-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetate (CID 157121682) is N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-3-(2H-tetrazol-1-ium-1-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetate.

What is the SMILES notation for N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-3-(2H-tetrazol-1-ium-1-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetate?

The canonical SMILES for N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-3-(2H-tetrazol-1-ium-1-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetate is C[C@@H](NC(=O)c1ccncc1-[n+]1cnn[nH]1)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C([O-])C(F)(F)F.

What is the InChIKey of N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-3-(2H-tetrazol-1-ium-1-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetate?

The InChIKey is IZFIORIPXNTYHX-WSZABJOTSA-N. The full InChI is InChI=1S/C23H20Cl2N6O.C2HF3O2/c1-15(28-23(32)20-10-11-26-13-22(20)31-14-27-29-30-31)21(17-4-8-19(25)9-5-17)12-16-2-6-18(24)7-3-16;3-2(4,5)1(6)7/h2-11,13-15,21H,12H2,1H3,(H,28,32);(H,6,7)/t15-,21+;/m1./s1.

What are the key properties of N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-3-(2H-tetrazol-1-ium-1-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetate?

N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-3-(2H-tetrazol-1-ium-1-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 581.38 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-3-(2H-tetrazol-1-ium-1-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 157121682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).