(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-[3-(2H-tetrazol-5-ylmethyl)phenoxy]propyl]propan-1-amine

C28H29ClF3N5O — CID 10289610

About (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-[3-(2H-tetrazol-5-ylmethyl)phenoxy]propyl]propan-1-amine

(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-[3-(2H-tetrazol-5-ylmethyl)phenoxy]propyl]propan-1-amine (PubChem CID 10289610) has the molecular formula C28H29ClF3N5O and a molecular weight of 544.02 g/mol. Its IUPAC name is (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-[3-(2H-tetrazol-5-ylmethyl)phenoxy]propyl]propan-1-amine.

Molecular Properties

• Compound Name: (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-[3-(2H-tetrazol-5-ylmethyl)phenoxy]propyl]propan-1-amine
• PubChem CID: 10289610
• Molecular Formula: C28H29ClF3N5O
• Molecular Weight: 544.02 g/mol
• Exact Mass: 543.20
• IUPAC Name: (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-[3-(2H-tetrazol-5-ylmethyl)phenoxy]propyl]propan-1-amine
• SMILES: C[C@H](CN(CCCOc1cccc(Cc2nn[nH]n2)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1
• InChI: InChI=1S/C28H29ClF3N5O/c1-20(22-9-3-2-4-10-22)18-37(19-23-11-6-13-25(27(23)29)28(30,31)32)14-7-15-38-24-12-5-8-21(16-24)17-26-33-35-36-34-26/h2-6,8-13,16,20H,7,14-15,17-19H2,1H3,(H,33,34,35,36)/t20-/m1/s1
• InChIKey: OAWWEMRRSBVFJN-HXUWFJFHSA-N
• XLogP: 6.54
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.02
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-[3-(2H-tetrazol-5-ylmethyl)phenoxy]propyl]propan-1-amine?

The IUPAC name of (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-[3-(2H-tetrazol-5-ylmethyl)phenoxy]propyl]propan-1-amine (CID 10289610) is (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-[3-(2H-tetrazol-5-ylmethyl)phenoxy]propyl]propan-1-amine.

What is the SMILES notation for (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-[3-(2H-tetrazol-5-ylmethyl)phenoxy]propyl]propan-1-amine?

The canonical SMILES for (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-[3-(2H-tetrazol-5-ylmethyl)phenoxy]propyl]propan-1-amine is C[C@H](CN(CCCOc1cccc(Cc2nn[nH]n2)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1.

What is the InChIKey of (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-[3-(2H-tetrazol-5-ylmethyl)phenoxy]propyl]propan-1-amine?

The InChIKey is OAWWEMRRSBVFJN-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H29ClF3N5O/c1-20(22-9-3-2-4-10-22)18-37(19-23-11-6-13-25(27(23)29)28(30,31)32)14-7-15-38-24-12-5-8-21(16-24)17-26-33-35-36-34-26/h2-6,8-13,16,20H,7,14-15,17-19H2,1H3,(H,33,34,35,36)/t20-/m1/s1.

What are the key properties of (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-[3-(2H-tetrazol-5-ylmethyl)phenoxy]propyl]propan-1-amine?

(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-[3-(2H-tetrazol-5-ylmethyl)phenoxy]propyl]propan-1-amine has a molecular weight of 544.02 g/mol, XLogP of 6.54, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-[3-(2H-tetrazol-5-ylmethyl)phenoxy]propyl]propan-1-amine is sourced from PubChem (CID 10289610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).