tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid)

C29H36F6N6O8 — CID 173240099

IUPACtert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1c(C(=O)OC(C)(C)C)[nH]c(CNc2ccc(OC)cc2)c1C(=O)NC(C)c1n[nH]c(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H34N6O4.2C2HF3O2/c1-8-18-20(23(32)27-14(2)22-28-15(3)30-31-22)19(29-21(18)24(33)35-25(4,5)6)13-26-16-9-11-17(34-7)12-10-16;2*3-2(4,5)1(6)7/h9-12,14,26,29H,8,13H2,1-7H3,(H,27,32)(H,28,30,31);2*(H,6,7)
InChIKeyIWHANHRXYZNZRH-UHFFFAOYSA-N
MW710.63 g/mol
LogP5.34
Rot. Bonds9

About tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid)

tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 173240099) has the molecular formula C29H36F6N6O8 and a molecular weight of 710.63 g/mol. Its IUPAC name is tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nametert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID173240099
Molecular FormulaC29H36F6N6O8
Molecular Weight710.63 g/mol
Exact Mass710.25
IUPAC Nametert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1c(C(=O)OC(C)(C)C)[nH]c(CNc2ccc(OC)cc2)c1C(=O)NC(C)c1n[nH]c(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H34N6O4.2C2HF3O2/c1-8-18-20(23(32)27-14(2)22-28-15(3)30-31-22)19(29-21(18)24(33)35-25(4,5)6)13-26-16-9-11-17(34-7)12-10-16;2*3-2(4,5)1(6)7/h9-12,14,26,29H,8,13H2,1-7H3,(H,27,32)(H,28,30,31);2*(H,6,7)
InChIKeyIWHANHRXYZNZRH-UHFFFAOYSA-N
XLogP5.34
TPSA208.62 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.63
LogP ≤ 55.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 173240099) is tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid) is CCc1c(C(=O)OC(C)(C)C)[nH]c(CNc2ccc(OC)cc2)c1C(=O)NC(C)c1n[nH]c(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IWHANHRXYZNZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4.2C2HF3O2/c1-8-18-20(23(32)27-14(2)22-28-15(3)30-31-22)19(29-21(18)24(33)35-25(4,5)6)13-26-16-9-11-17(34-7)12-10-16;2*3-2(4,5)1(6)7/h9-12,14,26,29H,8,13H2,1-7H3,(H,27,32)(H,28,30,31);2*(H,6,7).
What are the key properties of tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid)?
tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 710.63 g/mol, XLogP of 5.34, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-5-[(4-methoxyanilino)methyl]-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173240099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).