(4aS,7aR)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine

C16H18F3N5O — CID 154841833

IUPAC(4aS,7aR)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine
SMILESFC(F)(F)c1ccc(-n2nnnc2CN2CCC[C@@H]3COC[C@@H]32)cc1
InChIInChI=1S/C16H18F3N5O/c17-16(18,19)12-3-5-13(6-4-12)24-15(20-21-22-24)8-23-7-1-2-11-9-25-10-14(11)23/h3-6,11,14H,1-2,7-10H2/t11-,14+/m1/s1
InChIKeyLXXLRLPQTQTKHM-RISCZKNCSA-N
MW353.35 g/mol
LogP2.29
Rot. Bonds3

About (4aS,7aR)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine

(4aS,7aR)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine (PubChem CID 154841833) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is (4aS,7aR)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aR)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine
PubChem CID154841833
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name(4aS,7aR)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine
SMILESFC(F)(F)c1ccc(-n2nnnc2CN2CCC[C@@H]3COC[C@@H]32)cc1
InChIInChI=1S/C16H18F3N5O/c17-16(18,19)12-3-5-13(6-4-12)24-15(20-21-22-24)8-23-7-1-2-11-9-25-10-14(11)23/h3-6,11,14H,1-2,7-10H2/t11-,14+/m1/s1
InChIKeyLXXLRLPQTQTKHM-RISCZKNCSA-N
XLogP2.29
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,7aR)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine with MolForge

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Related Compounds

cyclopropyl-[4-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 55856055
1-[(2R)-2-[(2S)-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95343995
1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903894
4-[5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]tetrazol-1-yl]benzonitrile
CID 86691896
(3R)-3-methylsulfanyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]azepane
CID 97001223
3,3-dimethyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-4-amine
CID 120776522
5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazole
CID 56599941
trans-(1S,2R)-1-methyl-2-[(2S)-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol
CID 129485464
N-pentyl-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide
CID 55856960
N-[[1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-3-yl]methyl]furan-2-carboxamide
CID 155944636
1-cyclopropyl-N-methyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine
CID 87021459
N,2-dimethyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]cyclohexan-1-amine
CID 112844003

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine?
The IUPAC name of (4aS,7aR)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine (CID 154841833) is (4aS,7aR)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aR)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aR)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine is FC(F)(F)c1ccc(-n2nnnc2CN2CCC[C@@H]3COC[C@@H]32)cc1.
What is the InChIKey of (4aS,7aR)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine?
The InChIKey is LXXLRLPQTQTKHM-RISCZKNCSA-N. The full InChI is InChI=1S/C16H18F3N5O/c17-16(18,19)12-3-5-13(6-4-12)24-15(20-21-22-24)8-23-7-1-2-11-9-25-10-14(11)23/h3-6,11,14H,1-2,7-10H2/t11-,14+/m1/s1.
What are the key properties of (4aS,7aR)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine?
(4aS,7aR)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine has a molecular weight of 353.35 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyridine is sourced from PubChem (CID 154841833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).