4-[2-(2-aminoethoxy)ethoxy]-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one;tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid

C81H101F9N16O14 — CID 167622702

IUPAC4-[2-(2-aminoethoxy)ethoxy]-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one;tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCOCCOCCN.Cn1nnc(-c2cc(C(=O)CCCOCCOCCN)ccc2Cc2ccc(C(F)(F)F)cc2)n1.Cn1nnc(-c2cc(C(=O)CCCOCCOCCNC(=O)OC(C)(C)C)ccc2Cc2ccc(C(F)(F)F)cc2)n1.Cn1nnc(-c2cc(C(=O)O)ccc2Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C29H36F3N5O5.C24H28F3N5O3.C17H13F3N4O2.C11H24N2O4/c1-28(2,3)42-27(39)33-13-15-41-17-16-40-14-5-6-25(38)22-10-9-21(24(19-22)26-34-36-37(4)35-26)18-20-7-11-23(12-8-20)29(30,31)32;1-32-30-23(29-31-32)21-16-19(22(33)3-2-11-34-13-14-35-12-10-28)7-6-18(21)15-17-4-8-20(9-5-17)24(25,26)27;1-24-22-15(21-23-24)14-9-12(16(25)26)5-4-11(14)8-10-2-6-13(7-3-10)17(18,19)20;1-11(2,3)17-10(14)13-5-7-16-9-8-15-6-4-12/h7-12,19H,5-6,13-18H2,1-4H3,(H,33,39);4-9,16H,2-3,10-15,28H2,1H3;2-7,9H,8H2,1H3,(H,25,26);4-9,12H2,1-3H3,(H,13,14)
InChIKeyMQXLJDUAQBUCCV-UHFFFAOYSA-N
MW1693.78 g/mol
LogP12.14
Rot. Bonds39

About 4-[2-(2-aminoethoxy)ethoxy]-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one;tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid

4-[2-(2-aminoethoxy)ethoxy]-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one;tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid (PubChem CID 167622702) has the molecular formula C81H101F9N16O14 and a molecular weight of 1693.78 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxy)ethoxy]-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one;tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-aminoethoxy)ethoxy]-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one;tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid
PubChem CID167622702
Molecular FormulaC81H101F9N16O14
Molecular Weight1693.78 g/mol
Exact Mass1692.75
IUPAC Name4-[2-(2-aminoethoxy)ethoxy]-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one;tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCOCCOCCN.Cn1nnc(-c2cc(C(=O)CCCOCCOCCN)ccc2Cc2ccc(C(F)(F)F)cc2)n1.Cn1nnc(-c2cc(C(=O)CCCOCCOCCNC(=O)OC(C)(C)C)ccc2Cc2ccc(C(F)(F)F)cc2)n1.Cn1nnc(-c2cc(C(=O)O)ccc2Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C29H36F3N5O5.C24H28F3N5O3.C17H13F3N4O2.C11H24N2O4/c1-28(2,3)42-27(39)33-13-15-41-17-16-40-14-5-6-25(38)22-10-9-21(24(19-22)26-34-36-37(4)35-26)18-20-7-11-23(12-8-20)29(30,31)32;1-32-30-23(29-31-32)21-16-19(22(33)3-2-11-34-13-14-35-12-10-28)7-6-18(21)15-17-4-8-20(9-5-17)24(25,26)27;1-24-22-15(21-23-24)14-9-12(16(25)26)5-4-11(14)8-10-2-6-13(7-3-10)17(18,19)20;1-11(2,3)17-10(14)13-5-7-16-9-8-15-6-4-12/h7-12,19H,5-6,13-18H2,1-4H3,(H,33,39);4-9,16H,2-3,10-15,28H2,1H3;2-7,9H,8H2,1H3,(H,25,26);4-9,12H2,1-3H3,(H,13,14)
InChIKeyMQXLJDUAQBUCCV-UHFFFAOYSA-N
XLogP12.14
TPSA386.32 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds39
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001693.78
LogP ≤ 512.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-(2-aminoethoxy)ethoxy]-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one;tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid with MolForge

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Related Compounds

tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid
CID 167638737
tert-butyl 4-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]butanoate
CID 167614209
3-methoxy-N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]propanamide
CID 167532423
tert-butyl N-[2-[2-[2-[[3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 138713507
1-[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(2-methyltetrazol-5-yl)phenyl]-3-methylbutan-1-one
CID 167631987
N-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethyl]-3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzamide
CID 138713728
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
tert-butyl N-[2-[2-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carbonyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 157037407
N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethyl]acetamide
CID 146734891
tert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate
CID 159100091
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
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide
CID 122436576

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one;tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid?
The IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one;tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid (CID 167622702) is 4-[2-(2-aminoethoxy)ethoxy]-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one;tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid.
What is the SMILES notation for 4-[2-(2-aminoethoxy)ethoxy]-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one;tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid?
The canonical SMILES for 4-[2-(2-aminoethoxy)ethoxy]-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one;tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid is CC(C)(C)OC(=O)NCCOCCOCCN.Cn1nnc(-c2cc(C(=O)CCCOCCOCCN)ccc2Cc2ccc(C(F)(F)F)cc2)n1.Cn1nnc(-c2cc(C(=O)CCCOCCOCCNC(=O)OC(C)(C)C)ccc2Cc2ccc(C(F)(F)F)cc2)n1.Cn1nnc(-c2cc(C(=O)O)ccc2Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-[2-(2-aminoethoxy)ethoxy]-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one;tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid?
The InChIKey is MQXLJDUAQBUCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O5.C24H28F3N5O3.C17H13F3N4O2.C11H24N2O4/c1-28(2,3)42-27(39)33-13-15-41-17-16-40-14-5-6-25(38)22-10-9-21(24(19-22)26-34-36-37(4)35-26)18-20-7-11-23(12-8-20)29(30,31)32;1-32-30-23(29-31-32)21-16-19(22(33)3-2-11-34-13-14-35-12-10-28)7-6-18(21)15-17-4-8-20(9-5-17)24(25,26)27;1-24-22-15(21-23-24)14-9-12(16(25)26)5-4-11(14)8-10-2-6-13(7-3-10)17(18,19)20;1-11(2,3)17-10(14)13-5-7-16-9-8-15-6-4-12/h7-12,19H,5-6,13-18H2,1-4H3,(H,33,39);4-9,16H,2-3,10-15,28H2,1H3;2-7,9H,8H2,1H3,(H,25,26);4-9,12H2,1-3H3,(H,13,14).
What are the key properties of 4-[2-(2-aminoethoxy)ethoxy]-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one;tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid?
4-[2-(2-aminoethoxy)ethoxy]-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one;tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid has a molecular weight of 1693.78 g/mol, XLogP of 12.14, 39 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoethoxy)ethoxy]-1-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]butan-1-one;tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[4-[3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]carbamate;3-(2-methyltetrazol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid is sourced from PubChem (CID 167622702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).