tert-butyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylate

C25H32F3N3O4 — CID 170947899

IUPACtert-butyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccccc1C1CCC(C(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H32F3N3O4/c1-5-34-22(32)21-19(12-13-29-21)30-14-16-8-6-7-9-18(16)20-11-10-17(25(26,27)28)15-31(20)23(33)35-24(2,3)4/h6-9,12-13,17,20,29-30H,5,10-11,14-15H2,1-4H3
InChIKeyLICISBYMEWIFLV-UHFFFAOYSA-N
MW495.54 g/mol
LogP6.05
Rot. Bonds6

About tert-butyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylate

tert-butyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 170947899) has the molecular formula C25H32F3N3O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is tert-butyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID170947899
Molecular FormulaC25H32F3N3O4
Molecular Weight495.54 g/mol
Exact Mass495.23
IUPAC Nametert-butyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccccc1C1CCC(C(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H32F3N3O4/c1-5-34-22(32)21-19(12-13-29-21)30-14-16-8-6-7-9-18(16)20-11-10-17(25(26,27)28)15-31(20)23(33)35-24(2,3)4/h6-9,12-13,17,20,29-30H,5,10-11,14-15H2,1-4H3
InChIKeyLICISBYMEWIFLV-UHFFFAOYSA-N
XLogP6.05
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylate (CID 170947899) is tert-butyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylate is CCOC(=O)c1[nH]ccc1NCc1ccccc1C1CCC(C(F)(F)F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is LICISBYMEWIFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O4/c1-5-34-22(32)21-19(12-13-29-21)30-14-16-8-6-7-9-18(16)20-11-10-17(25(26,27)28)15-31(20)23(33)35-24(2,3)4/h6-9,12-13,17,20,29-30H,5,10-11,14-15H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylate?
tert-butyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 495.54 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]-5-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 170947899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).