6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N,N-diethylpyridine-3-carboxamide

C22H21ClF3N7O2 — CID 155221586

About 6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N,N-diethylpyridine-3-carboxamide

6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N,N-diethylpyridine-3-carboxamide (PubChem CID 155221586) has the molecular formula C22H21ClF3N7O2 and a molecular weight of 507.90 g/mol. Its IUPAC name is 6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N,N-diethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N,N-diethylpyridine-3-carboxamide
• PubChem CID: 155221586
• Molecular Formula: C22H21ClF3N7O2
• Molecular Weight: 507.90 g/mol
• Exact Mass: 507.14
• IUPAC Name: 6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N,N-diethylpyridine-3-carboxamide
• SMILES: CCN(CC)C(=O)c1ccc(-n2ncnc2[C@H](C)Nc2nc3cc(C(F)(F)F)cc(Cl)c3o2)nc1
• InChI: InChI=1S/C22H21ClF3N7O2/c1-4-32(5-2)20(34)13-6-7-17(27-10-13)33-19(28-11-29-33)12(3)30-21-31-16-9-14(22(24,25)26)8-15(23)18(16)35-21/h6-12H,4-5H2,1-3H3,(H,30,31)/t12-/m0/s1
• InChIKey: SZFIITOTKILVCN-LBPRGKRZSA-N
• XLogP: 5.13
• TPSA: 101.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.90
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N,N-diethylpyridine-3-carboxamide?

The IUPAC name of 6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N,N-diethylpyridine-3-carboxamide (CID 155221586) is 6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N,N-diethylpyridine-3-carboxamide.

What is the SMILES notation for 6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N,N-diethylpyridine-3-carboxamide?

The canonical SMILES for 6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N,N-diethylpyridine-3-carboxamide is CCN(CC)C(=O)c1ccc(-n2ncnc2[C@H](C)Nc2nc3cc(C(F)(F)F)cc(Cl)c3o2)nc1.

What is the InChIKey of 6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N,N-diethylpyridine-3-carboxamide?

The InChIKey is SZFIITOTKILVCN-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21ClF3N7O2/c1-4-32(5-2)20(34)13-6-7-17(27-10-13)33-19(28-11-29-33)12(3)30-21-31-16-9-14(22(24,25)26)8-15(23)18(16)35-21/h6-12H,4-5H2,1-3H3,(H,30,31)/t12-/m0/s1.

What are the key properties of 6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N,N-diethylpyridine-3-carboxamide?

6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N,N-diethylpyridine-3-carboxamide has a molecular weight of 507.90 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N,N-diethylpyridine-3-carboxamide is sourced from PubChem (CID 155221586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).