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

C22H16F4N6O — CID 90227608

IUPACN-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-4-(2H-tetrazol-5-yl)benzamide
SMILESO=C(N[C@@H](c1ccc(CF)cc1)c1ncccc1C(F)(F)F)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C22H16F4N6O/c23-12-13-3-5-14(6-4-13)18(19-17(22(24,25)26)2-1-11-27-19)28-21(33)16-9-7-15(8-10-16)20-29-31-32-30-20/h1-11,18H,12H2,(H,28,33)(H,29,30,31,32)/t18-/m0/s1
InChIKeyRGUXGDRLVSBWGT-SFHVURJKSA-N
MW456.40 g/mol
LogP4.27
Rot. Bonds6

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

N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-4-(2H-tetrazol-5-yl)benzamide (PubChem CID 90227608) has the molecular formula C22H16F4N6O and a molecular weight of 456.40 g/mol. Its IUPAC name is N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-4-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-4-(2H-tetrazol-5-yl)benzamide
PubChem CID90227608
Molecular FormulaC22H16F4N6O
Molecular Weight456.40 g/mol
Exact Mass456.13
IUPAC NameN-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-4-(2H-tetrazol-5-yl)benzamide
SMILESO=C(N[C@@H](c1ccc(CF)cc1)c1ncccc1C(F)(F)F)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C22H16F4N6O/c23-12-13-3-5-14(6-4-13)18(19-17(22(24,25)26)2-1-11-27-19)28-21(33)16-9-7-15(8-10-16)20-29-31-32-30-20/h1-11,18H,12H2,(H,28,33)(H,29,30,31,32)/t18-/m0/s1
InChIKeyRGUXGDRLVSBWGT-SFHVURJKSA-N
XLogP4.27
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-4-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-4-(2H-tetrazol-5-yl)benzamide (CID 90227608) is N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-4-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-4-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-4-(2H-tetrazol-5-yl)benzamide is O=C(N[C@@H](c1ccc(CF)cc1)c1ncccc1C(F)(F)F)c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-4-(2H-tetrazol-5-yl)benzamide?
The InChIKey is RGUXGDRLVSBWGT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H16F4N6O/c23-12-13-3-5-14(6-4-13)18(19-17(22(24,25)26)2-1-11-27-19)28-21(33)16-9-7-15(8-10-16)20-29-31-32-30-20/h1-11,18H,12H2,(H,28,33)(H,29,30,31,32)/t18-/m0/s1.
What are the key properties of N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-4-(2H-tetrazol-5-yl)benzamide?
N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-4-(2H-tetrazol-5-yl)benzamide has a molecular weight of 456.40 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-4-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 90227608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).