3-(2H-tetrazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[b]pyrrol-2-one

C18H12F3N5O — CID 10429282

IUPAC3-(2H-tetrazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[b]pyrrol-2-one
SMILESO=c1c(-c2nn[nH]n2)c2cccccc-2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H12F3N5O/c19-18(20,21)12-8-6-11(7-9-12)10-26-14-5-3-1-2-4-13(14)15(17(26)27)16-22-24-25-23-16/h1-9H,10H2,(H,22,23,24,25)
InChIKeyXNVDGEFYEOGRPJ-UHFFFAOYSA-N
MW371.32 g/mol
LogP3.20
Rot. Bonds3

About 3-(2H-tetrazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[b]pyrrol-2-one

3-(2H-tetrazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[b]pyrrol-2-one (PubChem CID 10429282) has the molecular formula C18H12F3N5O and a molecular weight of 371.32 g/mol. Its IUPAC name is 3-(2H-tetrazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[b]pyrrol-2-one.

Molecular Properties

Compound Name3-(2H-tetrazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[b]pyrrol-2-one
PubChem CID10429282
Molecular FormulaC18H12F3N5O
Molecular Weight371.32 g/mol
Exact Mass371.10
IUPAC Name3-(2H-tetrazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[b]pyrrol-2-one
SMILESO=c1c(-c2nn[nH]n2)c2cccccc-2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H12F3N5O/c19-18(20,21)12-8-6-11(7-9-12)10-26-14-5-3-1-2-4-13(14)15(17(26)27)16-22-24-25-23-16/h1-9H,10H2,(H,22,23,24,25)
InChIKeyXNVDGEFYEOGRPJ-UHFFFAOYSA-N
XLogP3.20
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
CID 157133438
5-[3-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
CID 159309326
4-hydroxy-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinolin-2-one
CID 54726671
2-(2H-tetrazol-5-yl)-5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazole
CID 159208461
5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone
CID 87063251
5-[[6-[5-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]naphthalen-2-yl]oxymethyl]-2H-tetrazole
CID 11678093
1-propanoyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one
CID 19741114
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19087824
1,3-bis(cyclopropylmethyl)-8-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54105186
4-butan-2-yl-1-tert-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740549
4-(3-methylbutyl)-1-(2-phenylacetyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one
CID 19740173
2-tert-butyl-5-propan-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 10180227

Frequently Asked Questions

What is the IUPAC name of 3-(2H-tetrazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[b]pyrrol-2-one?
The IUPAC name of 3-(2H-tetrazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[b]pyrrol-2-one (CID 10429282) is 3-(2H-tetrazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[b]pyrrol-2-one.
What is the SMILES notation for 3-(2H-tetrazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[b]pyrrol-2-one?
The canonical SMILES for 3-(2H-tetrazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[b]pyrrol-2-one is O=c1c(-c2nn[nH]n2)c2cccccc-2n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(2H-tetrazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[b]pyrrol-2-one?
The InChIKey is XNVDGEFYEOGRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O/c19-18(20,21)12-8-6-11(7-9-12)10-26-14-5-3-1-2-4-13(14)15(17(26)27)16-22-24-25-23-16/h1-9H,10H2,(H,22,23,24,25).
What are the key properties of 3-(2H-tetrazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[b]pyrrol-2-one?
3-(2H-tetrazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[b]pyrrol-2-one has a molecular weight of 371.32 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-tetrazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[b]pyrrol-2-one is sourced from PubChem (CID 10429282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).