tert-butyl N-[4-(difluoromethyl)-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate

C23H24F5N5O2 — CID 160656346

IUPACtert-butyl N-[4-(difluoromethyl)-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCCCn1nnc(-c2cc(C(F)F)ccc2N(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H24F5N5O2/c1-5-12-32-30-20(29-31-32)17-13-14(19(24)25)6-11-18(17)33(21(34)35-22(2,3)4)16-9-7-15(8-10-16)23(26,27)28/h6-11,13,19H,5,12H2,1-4H3
InChIKeyCRIVWPALAJRKHW-UHFFFAOYSA-N
MW497.47 g/mol
LogP6.78
Rot. Bonds6

About tert-butyl N-[4-(difluoromethyl)-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[4-(difluoromethyl)-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 160656346) has the molecular formula C23H24F5N5O2 and a molecular weight of 497.47 g/mol. Its IUPAC name is tert-butyl N-[4-(difluoromethyl)-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(difluoromethyl)-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate
PubChem CID160656346
Molecular FormulaC23H24F5N5O2
Molecular Weight497.47 g/mol
Exact Mass497.19
IUPAC Nametert-butyl N-[4-(difluoromethyl)-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCCCn1nnc(-c2cc(C(F)F)ccc2N(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H24F5N5O2/c1-5-12-32-30-20(29-31-32)17-13-14(19(24)25)6-11-18(17)33(21(34)35-22(2,3)4)16-9-7-15(8-10-16)23(26,27)28/h6-11,13,19H,5,12H2,1-4H3
InChIKeyCRIVWPALAJRKHW-UHFFFAOYSA-N
XLogP6.78
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-(difluoromethyl)-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate;tert-butyl N-[4-formyl-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate;tert-butyl N-[4-(hydroxymethyl)-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate;2-[5-[5-(difluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethanol
CID 160656343
tert-butyl N-[4-(chloromethyl)-2-(1-methylimidazol-4-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 176890472
3-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propanoic acid
CID 119089174
N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethyl]acetamide
CID 146734891
1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea
CID 135372245
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-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide
CID 144685183
1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]butan-2-ol
CID 158381907
tert-butyl N-methyl-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamate
CID 171654852
N-[(2R)-heptan-2-yl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 9491097
2-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 68887185
2-methyl-3-[N-propyl-4-(trifluoromethyl)anilino]propanoic acid
CID 82317921

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(difluoromethyl)-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(difluoromethyl)-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate (CID 160656346) is tert-butyl N-[4-(difluoromethyl)-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(difluoromethyl)-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(difluoromethyl)-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate is CCCn1nnc(-c2cc(C(F)F)ccc2N(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of tert-butyl N-[4-(difluoromethyl)-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is CRIVWPALAJRKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F5N5O2/c1-5-12-32-30-20(29-31-32)17-13-14(19(24)25)6-11-18(17)33(21(34)35-22(2,3)4)16-9-7-15(8-10-16)23(26,27)28/h6-11,13,19H,5,12H2,1-4H3.
What are the key properties of tert-butyl N-[4-(difluoromethyl)-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[4-(difluoromethyl)-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 497.47 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(difluoromethyl)-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 160656346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).