(2S,3S)-N-(1-methyltetrazol-5-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide

C12H16F3N5O — CID 138021559

IUPAC(2S,3S)-N-(1-methyltetrazol-5-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide
SMILESCn1nnnc1NC(=O)[C@H]1C2CCC(CC2)[C@@H]1C(F)(F)F
InChIInChI=1S/C12H16F3N5O/c1-20-11(17-18-19-20)16-10(21)8-6-2-4-7(5-3-6)9(8)12(13,14)15/h6-9H,2-5H2,1H3,(H,16,17,19,21)/t6?,7?,8-,9-/m0/s1
InChIKeyFEKKVUZRCUUXMJ-PEBLOWIWSA-N
MW303.29 g/mol
LogP1.76
Rot. Bonds2

About (2S,3S)-N-(1-methyltetrazol-5-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide

(2S,3S)-N-(1-methyltetrazol-5-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide (PubChem CID 138021559) has the molecular formula C12H16F3N5O and a molecular weight of 303.29 g/mol. Its IUPAC name is (2S,3S)-N-(1-methyltetrazol-5-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(1-methyltetrazol-5-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide
PubChem CID138021559
Molecular FormulaC12H16F3N5O
Molecular Weight303.29 g/mol
Exact Mass303.13
IUPAC Name(2S,3S)-N-(1-methyltetrazol-5-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide
SMILESCn1nnnc1NC(=O)[C@H]1C2CCC(CC2)[C@@H]1C(F)(F)F
InChIInChI=1S/C12H16F3N5O/c1-20-11(17-18-19-20)16-10(21)8-6-2-4-7(5-3-6)9(8)12(13,14)15/h6-9H,2-5H2,1H3,(H,16,17,19,21)/t6?,7?,8-,9-/m0/s1
InChIKeyFEKKVUZRCUUXMJ-PEBLOWIWSA-N
XLogP1.76
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-N-(1-methyltetrazol-5-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide with MolForge

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Related Compounds

(1-methyltetrazol-5-yl)urea
CID 130674530
1-methyl-3-(1-methyltetrazol-5-yl)urea
CID 130735572
(2S,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide
CID 126815726
2-bromo-N-(1-methyltetrazol-5-yl)acetamide
CID 155684843
2-cyclopropyl-2-methoxy-N-(1-methyltetrazol-5-yl)acetamide
CID 139019257
N-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 167950959
1-methyl-N-(1-methyltetrazol-5-yl)-6-oxo-5-(trifluoromethyl)pyrimidine-2-carboxamide
CID 86763472
1-(1-methyltetrazol-5-yl)-3-prop-2-enylurea
CID 130693199
2-hydroxy-N-(1-methyltetrazol-5-yl)benzamide
CID 15029704
3-fluoro-2-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide
CID 151659263
(5-chloro-1-methyl-6-oxo-2-pyridinyl) N-(1-methyltetrazol-5-yl)carbamate
CID 90010261
N-(1,1-dioxothian-4-yl)-1-methyltetrazol-5-amine
CID 63151905

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(1-methyltetrazol-5-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of (2S,3S)-N-(1-methyltetrazol-5-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide (CID 138021559) is (2S,3S)-N-(1-methyltetrazol-5-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-(1-methyltetrazol-5-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for (2S,3S)-N-(1-methyltetrazol-5-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide is Cn1nnnc1NC(=O)[C@H]1C2CCC(CC2)[C@@H]1C(F)(F)F.
What is the InChIKey of (2S,3S)-N-(1-methyltetrazol-5-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is FEKKVUZRCUUXMJ-PEBLOWIWSA-N. The full InChI is InChI=1S/C12H16F3N5O/c1-20-11(17-18-19-20)16-10(21)8-6-2-4-7(5-3-6)9(8)12(13,14)15/h6-9H,2-5H2,1H3,(H,16,17,19,21)/t6?,7?,8-,9-/m0/s1.
What are the key properties of (2S,3S)-N-(1-methyltetrazol-5-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide?
(2S,3S)-N-(1-methyltetrazol-5-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 303.29 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(1-methyltetrazol-5-yl)-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 138021559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).