1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride

C14H15ClF3N5O2 — CID 119903894

IUPAC1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H14F3N5O2.ClH/c15-14(16,17)10-1-3-11(4-2-10)22-12(18-19-20-22)8-21-6-5-9(7-21)13(23)24;/h1-4,9H,5-8H2,(H,23,24);1H
InChIKeyWARUIDXOBYAIQC-UHFFFAOYSA-N
MW377.75 g/mol
LogP2.01
Rot. Bonds4

About 1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride

1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 119903894) has the molecular formula C14H15ClF3N5O2 and a molecular weight of 377.75 g/mol. Its IUPAC name is 1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID119903894
Molecular FormulaC14H15ClF3N5O2
Molecular Weight377.75 g/mol
Exact Mass377.09
IUPAC Name1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H14F3N5O2.ClH/c15-14(16,17)10-1-3-11(4-2-10)22-12(18-19-20-22)8-21-6-5-9(7-21)13(23)24;/h1-4,9H,5-8H2,(H,23,24);1H
InChIKeyWARUIDXOBYAIQC-UHFFFAOYSA-N
XLogP2.01
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.75
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3,3-Difluoro-1-pyrrolidinyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1H-tetrazole
CID 56599941
5-(1-Pyrrolidinylmethyl)-1-[4-(trifluoromethyl)phenyl]-1H-tetrazole
CID 86691883
5-[(3,3-Difluoropyrrolidin-1-yl)methyl]-1-[4-(fluoromethyl)phenyl]tetrazole
CID 89748008
Methyl 3-[2-methylpropyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate
CID 49232065
Ethyl 3-[cyclopropylmethyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate
CID 49232697
Pyrrolidin-1-yl-[1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-4-yl]methanone
CID 55857334
2-[1-[3-(Trifluoromethyl)phenyl]tetrazol-5-yl]acetic acid
CID 82227789
1-[1-[[1-[4-(Trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidin-3-yl]ethanol
CID 110020020
[1-[[1-[4-(Trifluoromethyl)phenyl]tetrazol-5-yl]methyl]piperidin-4-yl]methanol
CID 110899731
(3S)-1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidin-3-ol
CID 111123179
[1-[[1-[4-(Trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidin-3-yl]methanol
CID 111442689
3-Fluoro-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 119259550

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 119903894) is 1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is WARUIDXOBYAIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O2.ClH/c15-14(16,17)10-1-3-11(4-2-10)22-12(18-19-20-22)8-21-6-5-9(7-21)13(23)24;/h1-4,9H,5-8H2,(H,23,24);1H.
What are the key properties of 1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride?
1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 377.75 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 119903894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).