ethyl 1-[2-[(3R)-1-benzylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C26H31F3N2O2 — CID 130187257

IUPACethyl 1-[2-[(3R)-1-benzylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C(F)(F)F)ccc2[C@H]2CCN(Cc3ccccc3)C2)CC1
InChIInChI=1S/C26H31F3N2O2/c1-2-33-25(32)20-11-14-31(15-12-20)24-16-22(26(27,28)29)8-9-23(24)21-10-13-30(18-21)17-19-6-4-3-5-7-19/h3-9,16,20-21H,2,10-15,17-18H2,1H3/t21-/m0/s1
InChIKeyAATFWCAKHLYTPI-NRFANRHFSA-N
MW460.54 g/mol
LogP5.47
Rot. Bonds6

About ethyl 1-[2-[(3R)-1-benzylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

ethyl 1-[2-[(3R)-1-benzylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 130187257) has the molecular formula C26H31F3N2O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is ethyl 1-[2-[(3R)-1-benzylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(3R)-1-benzylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID130187257
Molecular FormulaC26H31F3N2O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Nameethyl 1-[2-[(3R)-1-benzylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C(F)(F)F)ccc2[C@H]2CCN(Cc3ccccc3)C2)CC1
InChIInChI=1S/C26H31F3N2O2/c1-2-33-25(32)20-11-14-31(15-12-20)24-16-22(26(27,28)29)8-9-23(24)21-10-13-30(18-21)17-19-6-4-3-5-7-19/h3-9,16,20-21H,2,10-15,17-18H2,1H3/t21-/m0/s1
InChIKeyAATFWCAKHLYTPI-NRFANRHFSA-N
XLogP5.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550890
ethyl 1-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187320
tert-butyl 1-[2-[1-benzyl-4-(1-methoxyethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 144968464
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 87929233
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635
ethyl 1-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 155199367
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838402
ethyl 1-[2-[1-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 155199270
ethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate
CID 172543076
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
ethyl 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550895
tert-butyl 4-[2-(3-ethylperoxycarbonylpyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 130187221

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(3R)-1-benzylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(3R)-1-benzylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 130187257) is ethyl 1-[2-[(3R)-1-benzylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(3R)-1-benzylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(3R)-1-benzylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(C(F)(F)F)ccc2[C@H]2CCN(Cc3ccccc3)C2)CC1.
What is the InChIKey of ethyl 1-[2-[(3R)-1-benzylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is AATFWCAKHLYTPI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31F3N2O2/c1-2-33-25(32)20-11-14-31(15-12-20)24-16-22(26(27,28)29)8-9-23(24)21-10-13-30(18-21)17-19-6-4-3-5-7-19/h3-9,16,20-21H,2,10-15,17-18H2,1H3/t21-/m0/s1.
What are the key properties of ethyl 1-[2-[(3R)-1-benzylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
ethyl 1-[2-[(3R)-1-benzylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 460.54 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(3R)-1-benzylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 130187257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).