4-(2H-tetrazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide

C22H14F6N6O — CID 89310280

IUPAC4-(2H-tetrazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C22H14F6N6O/c23-21(24,25)15-9-7-12(8-10-15)17(18-16(22(26,27)28)2-1-11-29-18)30-20(35)14-5-3-13(4-6-14)19-31-33-34-32-19/h1-11,17H,(H,30,35)(H,31,32,33,34)/t17-/m0/s1
InChIKeyHFDONCKSCOGCIK-KRWDZBQOSA-N
MW492.38 g/mol
LogP4.82
Rot. Bonds5

About 4-(2H-tetrazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide

4-(2H-tetrazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide (PubChem CID 89310280) has the molecular formula C22H14F6N6O and a molecular weight of 492.38 g/mol. Its IUPAC name is 4-(2H-tetrazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name4-(2H-tetrazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
PubChem CID89310280
Molecular FormulaC22H14F6N6O
Molecular Weight492.38 g/mol
Exact Mass492.11
IUPAC Name4-(2H-tetrazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C22H14F6N6O/c23-21(24,25)15-9-7-12(8-10-15)17(18-16(22(26,27)28)2-1-11-29-18)30-20(35)14-5-3-13(4-6-14)19-31-33-34-32-19/h1-11,17H,(H,30,35)(H,31,32,33,34)/t17-/m0/s1
InChIKeyHFDONCKSCOGCIK-KRWDZBQOSA-N
XLogP4.82
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2H-tetrazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
The IUPAC name of 4-(2H-tetrazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide (CID 89310280) is 4-(2H-tetrazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide.
What is the SMILES notation for 4-(2H-tetrazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
The canonical SMILES for 4-(2H-tetrazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide is O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of 4-(2H-tetrazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
The InChIKey is HFDONCKSCOGCIK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H14F6N6O/c23-21(24,25)15-9-7-12(8-10-15)17(18-16(22(26,27)28)2-1-11-29-18)30-20(35)14-5-3-13(4-6-14)19-31-33-34-32-19/h1-11,17H,(H,30,35)(H,31,32,33,34)/t17-/m0/s1.
What are the key properties of 4-(2H-tetrazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
4-(2H-tetrazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide has a molecular weight of 492.38 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-tetrazol-5-yl)-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide is sourced from PubChem (CID 89310280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).