ethyl 3-[cyclopropylmethyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate

C18H22F3N5O2 — CID 49232697

IUPACethyl 3-[cyclopropylmethyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1nnnn1-c1ccc(C(F)(F)F)cc1)CC1CC1
InChIInChI=1S/C18H22F3N5O2/c1-2-28-17(27)9-10-25(11-13-3-4-13)12-16-22-23-24-26(16)15-7-5-14(6-8-15)18(19,20)21/h5-8,13H,2-4,9-12H2,1H3
InChIKeyBJJKLYMITUBDNS-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.85
Rot. Bonds9

About ethyl 3-[cyclopropylmethyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate

ethyl 3-[cyclopropylmethyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate (PubChem CID 49232697) has the molecular formula C18H22F3N5O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is ethyl 3-[cyclopropylmethyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[cyclopropylmethyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate
PubChem CID49232697
Molecular FormulaC18H22F3N5O2
Molecular Weight397.40 g/mol
Exact Mass397.17
IUPAC Nameethyl 3-[cyclopropylmethyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1nnnn1-c1ccc(C(F)(F)F)cc1)CC1CC1
InChIInChI=1S/C18H22F3N5O2/c1-2-28-17(27)9-10-25(11-13-3-4-13)12-16-22-23-24-26(16)15-7-5-14(6-8-15)18(19,20)21/h5-8,13H,2-4,9-12H2,1H3
InChIKeyBJJKLYMITUBDNS-UHFFFAOYSA-N
XLogP2.85
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[cyclopropylmethyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate?
The IUPAC name of ethyl 3-[cyclopropylmethyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate (CID 49232697) is ethyl 3-[cyclopropylmethyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[cyclopropylmethyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate?
The canonical SMILES for ethyl 3-[cyclopropylmethyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate is CCOC(=O)CCN(Cc1nnnn1-c1ccc(C(F)(F)F)cc1)CC1CC1.
What is the InChIKey of ethyl 3-[cyclopropylmethyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate?
The InChIKey is BJJKLYMITUBDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O2/c1-2-28-17(27)9-10-25(11-13-3-4-13)12-16-22-23-24-26(16)15-7-5-14(6-8-15)18(19,20)21/h5-8,13H,2-4,9-12H2,1H3.
What are the key properties of ethyl 3-[cyclopropylmethyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate?
ethyl 3-[cyclopropylmethyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate has a molecular weight of 397.40 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[cyclopropylmethyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propanoate is sourced from PubChem (CID 49232697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).