tert-butyl N-methyl-N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate

C22H25F3N6O2 — CID 135372069

IUPACtert-butyl N-methyl-N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate
SMILESCN(CCn1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25F3N6O2/c1-21(2,3)33-20(32)30(4)13-14-31-28-19(27-29-31)17-7-5-6-8-18(17)26-16-11-9-15(10-12-16)22(23,24)25/h5-12,26H,13-14H2,1-4H3
InChIKeyYCWGPCMISNVMIQ-UHFFFAOYSA-N
MW462.48 g/mol
LogP4.97
Rot. Bonds6

About tert-butyl N-methyl-N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate

tert-butyl N-methyl-N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate (PubChem CID 135372069) has the molecular formula C22H25F3N6O2 and a molecular weight of 462.48 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate
PubChem CID135372069
Molecular FormulaC22H25F3N6O2
Molecular Weight462.48 g/mol
Exact Mass462.20
IUPAC Nametert-butyl N-methyl-N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate
SMILESCN(CCn1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25F3N6O2/c1-21(2,3)33-20(32)30(4)13-14-31-28-19(27-29-31)17-7-5-6-8-18(17)26-16-11-9-15(10-12-16)22(23,24)25/h5-12,26H,13-14H2,1-4H3
InChIKeyYCWGPCMISNVMIQ-UHFFFAOYSA-N
XLogP4.97
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea
CID 135372245
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-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol
CID 162609941
[3,3-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butyl] carbamate
CID 175016197
2-[1-acetyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl]acetic acid
CID 146402521
2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;tert-butyl N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate
CID 160643507
2-[2-[3-(dimethylamino)propyl]tetrazol-5-yl]-N-[4-(trifluoromethoxy)phenyl]aniline
CID 142468197
tert-butyl N-methyl-N-[4-oxo-4-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]butyl]carbamate
CID 155211826
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate (CID 135372069) is tert-butyl N-methyl-N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate is CN(CCn1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate?
The InChIKey is YCWGPCMISNVMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O2/c1-21(2,3)33-20(32)30(4)13-14-31-28-19(27-29-31)17-7-5-6-8-18(17)26-16-11-9-15(10-12-16)22(23,24)25/h5-12,26H,13-14H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate has a molecular weight of 462.48 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 135372069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).