[3,3-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butyl] carbamate

C21H23F3N6O2 — CID 175016197

IUPAC[3,3-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butyl] carbamate
SMILESCC(C)(C)C(COC(N)=O)n1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H23F3N6O2/c1-20(2,3)17(12-32-19(25)31)30-28-18(27-29-30)15-6-4-5-7-16(15)26-14-10-8-13(9-11-14)21(22,23)24/h4-11,17,26H,12H2,1-3H3,(H2,25,31)
InChIKeyVVZUNZXXZYFBLF-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.78
Rot. Bonds6

About [3,3-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butyl] carbamate

[3,3-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butyl] carbamate (PubChem CID 175016197) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is [3,3-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butyl] carbamate.

Molecular Properties

Compound Name[3,3-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butyl] carbamate
PubChem CID175016197
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name[3,3-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butyl] carbamate
SMILESCC(C)(C)C(COC(N)=O)n1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H23F3N6O2/c1-20(2,3)17(12-32-19(25)31)30-28-18(27-29-30)15-6-4-5-7-16(15)26-14-10-8-13(9-11-14)21(22,23)24/h4-11,17,26H,12H2,1-3H3,(H2,25,31)
InChIKeyVVZUNZXXZYFBLF-UHFFFAOYSA-N
XLogP4.78
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[(2R,3S)-3-methoxybutan-2-yl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 135372342
2-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol
CID 162609941
1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea
CID 135372245
tert-butyl N-methyl-N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate
CID 135372069
2-[2-[2-(trifluoromethoxy)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 146402505
2-[2-[2-(methylamino)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 135372658
tert-butyl 4-hydroxy-4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidine-1-carboxylate
CID 142468076
2-[1-acetyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl]acetic acid
CID 146402521
2-(2-pyrimidin-4-yltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 146402504
1-[5-[2-[4-(trifluoromethoxy)anilino]phenyl]tetrazol-2-yl]propan-2-one
CID 163775591
4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol
CID 135372888
3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 138682279

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butyl] carbamate?
The IUPAC name of [3,3-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butyl] carbamate (CID 175016197) is [3,3-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butyl] carbamate.
What is the SMILES notation for [3,3-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butyl] carbamate?
The canonical SMILES for [3,3-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butyl] carbamate is CC(C)(C)C(COC(N)=O)n1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of [3,3-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butyl] carbamate?
The InChIKey is VVZUNZXXZYFBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-20(2,3)17(12-32-19(25)31)30-28-18(27-29-30)15-6-4-5-7-16(15)26-14-10-8-13(9-11-14)21(22,23)24/h4-11,17,26H,12H2,1-3H3,(H2,25,31).
What are the key properties of [3,3-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butyl] carbamate?
[3,3-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butyl] carbamate has a molecular weight of 448.45 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butyl] carbamate is sourced from PubChem (CID 175016197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).