N-[1-(4-fluorophenyl)-2-methylpropyl]-3-(tetrazol-2-yl)adamantane-1-carboxamide

C22H28FN5O — CID 46972792

IUPACN-[1-(4-fluorophenyl)-2-methylpropyl]-3-(tetrazol-2-yl)adamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(C1)CC(n1ncnn1)(C3)C2)c1ccc(F)cc1
InChIInChI=1S/C22H28FN5O/c1-14(2)19(17-3-5-18(23)6-4-17)26-20(29)21-8-15-7-16(9-21)11-22(10-15,12-21)28-25-13-24-27-28/h3-6,13-16,19H,7-12H2,1-2H3,(H,26,29)
InChIKeyZPNZLJYCWHFOIQ-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.62
Rot. Bonds5

About N-[1-(4-fluorophenyl)-2-methylpropyl]-3-(tetrazol-2-yl)adamantane-1-carboxamide

N-[1-(4-fluorophenyl)-2-methylpropyl]-3-(tetrazol-2-yl)adamantane-1-carboxamide (PubChem CID 46972792) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-2-methylpropyl]-3-(tetrazol-2-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-2-methylpropyl]-3-(tetrazol-2-yl)adamantane-1-carboxamide
PubChem CID46972792
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC NameN-[1-(4-fluorophenyl)-2-methylpropyl]-3-(tetrazol-2-yl)adamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(C1)CC(n1ncnn1)(C3)C2)c1ccc(F)cc1
InChIInChI=1S/C22H28FN5O/c1-14(2)19(17-3-5-18(23)6-4-17)26-20(29)21-8-15-7-16(9-21)11-22(10-15,12-21)28-25-13-24-27-28/h3-6,13-16,19H,7-12H2,1-2H3,(H,26,29)
InChIKeyZPNZLJYCWHFOIQ-UHFFFAOYSA-N
XLogP3.62
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-3-(tetrazol-2-yl)adamantane-1-carboxamide
CID 4744892
(5S,7R)-N-cyclopentyl-3-(tetrazol-2-yl)adamantane-1-carboxamide
CID 843354
(5S,7S)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(tetrazol-2-yl)adamantane-1-carboxamide
CID 98137972
(5S,7R)-N-[(2R)-butan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 40554294
2-[(5S,7S)-3-(tetrazol-2-yl)-1-adamantyl]acetohydrazide
CID 98138161
4-[(5-methyltetrazol-1-yl)methyl]-N-[3-(tetrazol-2-yl)-1-adamantyl]benzamide
CID 131931453
1-(difluoromethyl)-N-[3-(tetrazol-2-yl)-1-adamantyl]pyrazole-3-carboxamide
CID 131932557
(5S,7R)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 156599934
(4S)-4,6-dimethyl-2-oxo-N-[(5R,7S)-3-(tetrazol-2-yl)-1-adamantyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 95215791
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide
CID 100865001
(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide
CID 98311369
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide
CID 100865007

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-2-methylpropyl]-3-(tetrazol-2-yl)adamantane-1-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)-2-methylpropyl]-3-(tetrazol-2-yl)adamantane-1-carboxamide (CID 46972792) is N-[1-(4-fluorophenyl)-2-methylpropyl]-3-(tetrazol-2-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-2-methylpropyl]-3-(tetrazol-2-yl)adamantane-1-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-2-methylpropyl]-3-(tetrazol-2-yl)adamantane-1-carboxamide is CC(C)C(NC(=O)C12CC3CC(C1)CC(n1ncnn1)(C3)C2)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-2-methylpropyl]-3-(tetrazol-2-yl)adamantane-1-carboxamide?
The InChIKey is ZPNZLJYCWHFOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O/c1-14(2)19(17-3-5-18(23)6-4-17)26-20(29)21-8-15-7-16(9-21)11-22(10-15,12-21)28-25-13-24-27-28/h3-6,13-16,19H,7-12H2,1-2H3,(H,26,29).
What are the key properties of N-[1-(4-fluorophenyl)-2-methylpropyl]-3-(tetrazol-2-yl)adamantane-1-carboxamide?
N-[1-(4-fluorophenyl)-2-methylpropyl]-3-(tetrazol-2-yl)adamantane-1-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-2-methylpropyl]-3-(tetrazol-2-yl)adamantane-1-carboxamide is sourced from PubChem (CID 46972792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).