N-(1-hydroxypropan-2-yl)-3-(5-methyl-2-pyridinyl)-5-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]benzamide

C19H17F5N6O2 — CID 76643069

IUPACN-(1-hydroxypropan-2-yl)-3-(5-methyl-2-pyridinyl)-5-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)CO)cc(-n3nnnc3C(F)(F)C(F)(F)F)c2)nc1
InChIInChI=1S/C19H17F5N6O2/c1-10-3-4-15(25-8-10)12-5-13(16(32)26-11(2)9-31)7-14(6-12)30-17(27-28-29-30)18(20,21)19(22,23)24/h3-8,11,31H,9H2,1-2H3,(H,26,32)
InChIKeyFJKRKFVPIBMIGO-UHFFFAOYSA-N
MW456.38 g/mol
LogP2.80
Rot. Bonds6

About N-(1-hydroxypropan-2-yl)-3-(5-methyl-2-pyridinyl)-5-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]benzamide

N-(1-hydroxypropan-2-yl)-3-(5-methyl-2-pyridinyl)-5-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]benzamide (PubChem CID 76643069) has the molecular formula C19H17F5N6O2 and a molecular weight of 456.38 g/mol. Its IUPAC name is N-(1-hydroxypropan-2-yl)-3-(5-methyl-2-pyridinyl)-5-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(1-hydroxypropan-2-yl)-3-(5-methyl-2-pyridinyl)-5-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]benzamide
PubChem CID76643069
Molecular FormulaC19H17F5N6O2
Molecular Weight456.38 g/mol
Exact Mass456.13
IUPAC NameN-(1-hydroxypropan-2-yl)-3-(5-methyl-2-pyridinyl)-5-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)CO)cc(-n3nnnc3C(F)(F)C(F)(F)F)c2)nc1
InChIInChI=1S/C19H17F5N6O2/c1-10-3-4-15(25-8-10)12-5-13(16(32)26-11(2)9-31)7-14(6-12)30-17(27-28-29-30)18(20,21)19(22,23)24/h3-8,11,31H,9H2,1-2H3,(H,26,32)
InChIKeyFJKRKFVPIBMIGO-UHFFFAOYSA-N
XLogP2.80
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 137638520
3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 137654863
N-(2-hydroxyethyl)-3-imidazo[1,2-b]pyridazin-3-ylbenzamide
CID 49790751
N-[(2S)-1-hydroxybutan-2-yl]-3-[6-[[(2S)-1-hydroxybutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 137638944
N-[(2R)-1-hydroxybutan-2-yl]-3-[6-[[(2R)-1-hydroxybutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 137650926
N-[(2S)-1-hydroxybutan-2-yl]-3-[6-[[(2R)-1-hydroxybutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 137651538
N-[(2R)-1-hydroxybutan-2-yl]-3-[6-[[(2S)-1-hydroxybutan-2-yl]amino]imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 137659239
N-[(2S)-1-hydroxypropan-2-yl]-3-(2-methyl-5-oxopyrrolidin-1-yl)-5-(5-methyl-2-pyridinyl)benzamide
CID 59627755
2-fluoro-N-(2-(2-((2-hydroxyethyl)amino)-2-oxoethyl)-4-phenylpyrimidin-5-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393571
US11345676, Example 34
CID 135347774
US11345676, Example 35
CID 135348047
4-(3,3-difluoro-4-hydroxypyrrolidine-1-carbonyl)-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide
CID 139350370

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypropan-2-yl)-3-(5-methyl-2-pyridinyl)-5-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]benzamide?
The IUPAC name of N-(1-hydroxypropan-2-yl)-3-(5-methyl-2-pyridinyl)-5-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]benzamide (CID 76643069) is N-(1-hydroxypropan-2-yl)-3-(5-methyl-2-pyridinyl)-5-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]benzamide.
What is the SMILES notation for N-(1-hydroxypropan-2-yl)-3-(5-methyl-2-pyridinyl)-5-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]benzamide?
The canonical SMILES for N-(1-hydroxypropan-2-yl)-3-(5-methyl-2-pyridinyl)-5-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]benzamide is Cc1ccc(-c2cc(C(=O)NC(C)CO)cc(-n3nnnc3C(F)(F)C(F)(F)F)c2)nc1.
What is the InChIKey of N-(1-hydroxypropan-2-yl)-3-(5-methyl-2-pyridinyl)-5-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]benzamide?
The InChIKey is FJKRKFVPIBMIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N6O2/c1-10-3-4-15(25-8-10)12-5-13(16(32)26-11(2)9-31)7-14(6-12)30-17(27-28-29-30)18(20,21)19(22,23)24/h3-8,11,31H,9H2,1-2H3,(H,26,32).
What are the key properties of N-(1-hydroxypropan-2-yl)-3-(5-methyl-2-pyridinyl)-5-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]benzamide?
N-(1-hydroxypropan-2-yl)-3-(5-methyl-2-pyridinyl)-5-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]benzamide has a molecular weight of 456.38 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypropan-2-yl)-3-(5-methyl-2-pyridinyl)-5-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]benzamide is sourced from PubChem (CID 76643069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).