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

C87H89F16N19O9 — CID 160656343

IUPACtert-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
SMILESCCCn1nnc(-c2cc(C(F)F)ccc2N(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc2)n1.CCCn1nnc(-c2cc(C=O)ccc2N(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc2)n1.CCCn1nnc(-c2cc(CO)ccc2N(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc2)n1.OCCn1nnc(-c2cc(C(F)F)ccc2Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H24F5N5O2.C23H26F3N5O3.C23H24F3N5O3.C18H15F5N4O/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;2*1-5-12-30-28-20(27-29-30)18-13-15(14-32)6-11-19(18)31(21(33)34-22(2,3)4)17-9-7-16(8-10-17)23(24,25)26;19-16(20)13-4-3-12(9-11-1-5-14(6-2-11)18(21,22)23)15(10-13)17-24-26-27(25-17)7-8-28/h6-11,13,19H,5,12H2,1-4H3;6-11,13,32H,5,12,14H2,1-4H3;6-11,13-14H,5,12H2,1-4H3;1-6,10,16,28H,7-9H2
InChIKeyRLCCFQGDINHYDV-UHFFFAOYSA-N
MW1848.76 g/mol
LogP21.65
Rot. Bonds24

About 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

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 (PubChem CID 160656343) has the molecular formula C87H89F16N19O9 and a molecular weight of 1848.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID160656343
Molecular FormulaC87H89F16N19O9
Molecular Weight1848.76 g/mol
Exact Mass1847.68
IUPAC Nametert-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
SMILESCCCn1nnc(-c2cc(C(F)F)ccc2N(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc2)n1.CCCn1nnc(-c2cc(C=O)ccc2N(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc2)n1.CCCn1nnc(-c2cc(CO)ccc2N(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc2)n1.OCCn1nnc(-c2cc(C(F)F)ccc2Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H24F5N5O2.C23H26F3N5O3.C23H24F3N5O3.C18H15F5N4O/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;2*1-5-12-30-28-20(27-29-30)18-13-15(14-32)6-11-19(18)31(21(33)34-22(2,3)4)17-9-7-16(8-10-17)23(24,25)26;19-16(20)13-4-3-12(9-11-1-5-14(6-2-11)18(21,22)23)15(10-13)17-24-26-27(25-17)7-8-28/h6-11,13,19H,5,12H2,1-4H3;6-11,13,32H,5,12,14H2,1-4H3;6-11,13-14H,5,12H2,1-4H3;1-6,10,16,28H,7-9H2
InChIKeyRLCCFQGDINHYDV-UHFFFAOYSA-N
XLogP21.65
TPSA320.55 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001848.76
LogP ≤ 521.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[4-(difluoromethyl)-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 160656346
tert-butyl N-[4-(chloromethyl)-2-(1-methylimidazol-4-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 176890472
1-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]butan-2-ol
CID 158381907
N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethyl]acetamide
CID 146734891
3-methyl-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one
CID 167532373
tert-butyl 4-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]butanoate
CID 167614209
2-ethoxy-1-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanone;2-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-5-yl]tetrazol-2-yl]ethanol
CID 158758174
5-[5-bromo-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methyltetrazole
CID 167681317
4-(2-propyltetrazol-5-yl)benzaldehyde
CID 146422651
1-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(2-methyltetrazol-5-yl)phenyl]-3-methylbutan-1-one
CID 167631987
tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 163393583
2-[5-[2-[(3,4-dichlorophenyl)methyl]phenyl]tetrazol-2-yl]ethanol
CID 162095401

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;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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCn1nnc(-c2cc(C(F)F)ccc2N(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc2)n1.CCCn1nnc(-c2cc(C=O)ccc2N(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc2)n1.CCCn1nnc(-c2cc(CO)ccc2N(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc2)n1.OCCn1nnc(-c2cc(C(F)F)ccc2Cc2ccc(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;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?
The InChIKey is RLCCFQGDINHYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F5N5O2.C23H26F3N5O3.C23H24F3N5O3.C18H15F5N4O/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;2*1-5-12-30-28-20(27-29-30)18-13-15(14-32)6-11-19(18)31(21(33)34-22(2,3)4)17-9-7-16(8-10-17)23(24,25)26;19-16(20)13-4-3-12(9-11-1-5-14(6-2-11)18(21,22)23)15(10-13)17-24-26-27(25-17)7-8-28/h6-11,13,19H,5,12H2,1-4H3;6-11,13,32H,5,12,14H2,1-4H3;6-11,13-14H,5,12H2,1-4H3;1-6,10,16,28H,7-9H2.
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-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?
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 has a molecular weight of 1848.76 g/mol, XLogP of 21.65, 24 rotatable bonds, 2 hydrogen bond donors, and 25 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;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 is sourced from PubChem (CID 160656343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).