1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea

C21H24F3N7O — CID 135372245

IUPAC1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea
SMILESCC(C)(C)NC(=O)NCCn1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H24F3N7O/c1-20(2,3)27-19(32)25-12-13-31-29-18(28-30-31)16-6-4-5-7-17(16)26-15-10-8-14(9-11-15)21(22,23)24/h4-11,26H,12-13H2,1-3H3,(H2,25,27,32)
InChIKeyBYWXPXUTXXCUDV-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.20
Rot. Bonds6

About 1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea

1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea (PubChem CID 135372245) has the molecular formula C21H24F3N7O and a molecular weight of 447.47 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea
PubChem CID135372245
Molecular FormulaC21H24F3N7O
Molecular Weight447.47 g/mol
Exact Mass447.20
IUPAC Name1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea
SMILESCC(C)(C)NC(=O)NCCn1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H24F3N7O/c1-20(2,3)27-19(32)25-12-13-31-29-18(28-30-31)16-6-4-5-7-17(16)26-15-10-8-14(9-11-15)21(22,23)24/h4-11,26H,12-13H2,1-3H3,(H2,25,27,32)
InChIKeyBYWXPXUTXXCUDV-UHFFFAOYSA-N
XLogP4.20
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2-(methylamino)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 135372658
2-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol
CID 162609941
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-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]acetamide
CID 158563763
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
[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
tert-butyl 4-hydroxy-4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidine-1-carboxylate
CID 142468076
N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethyl]acetamide
CID 146734891
4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol
CID 135372888
1-[5-[2-[4-(trifluoromethoxy)anilino]phenyl]tetrazol-2-yl]propan-2-one
CID 163775591

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea?
The IUPAC name of 1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea (CID 135372245) is 1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea?
The canonical SMILES for 1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea is CC(C)(C)NC(=O)NCCn1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea?
The InChIKey is BYWXPXUTXXCUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O/c1-20(2,3)27-19(32)25-12-13-31-29-18(28-30-31)16-6-4-5-7-17(16)26-15-10-8-14(9-11-15)21(22,23)24/h4-11,26H,12-13H2,1-3H3,(H2,25,27,32).
What are the key properties of 1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea?
1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea has a molecular weight of 447.47 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea is sourced from PubChem (CID 135372245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).