ethyl 1-[2-[1-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C32H40F3N3O4 — CID 155199270

IUPACethyl 1-[2-[1-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2CCN(C(=O)[C@@H]3CNC[C@H]3c3cccc(OC)c3)CC2)CC1
InChIInChI=1S/C32H40F3N3O4/c1-3-42-31(40)22-11-13-37(14-12-22)29-18-24(32(33,34)35)7-8-26(29)21-9-15-38(16-10-21)30(39)28-20-36-19-27(28)23-5-4-6-25(17-23)41-2/h4-8,17-18,21-22,27-28,36H,3,9-16,19-20H2,1-2H3/t27-,28+/m0/s1
InChIKeyGLBZRDIZCZLPJR-WUFINQPMSA-N
MW587.68 g/mol
LogP5.20
Rot. Bonds7

About ethyl 1-[2-[1-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

ethyl 1-[2-[1-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 155199270) has the molecular formula C32H40F3N3O4 and a molecular weight of 587.68 g/mol. Its IUPAC name is ethyl 1-[2-[1-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[1-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID155199270
Molecular FormulaC32H40F3N3O4
Molecular Weight587.68 g/mol
Exact Mass587.30
IUPAC Nameethyl 1-[2-[1-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2CCN(C(=O)[C@@H]3CNC[C@H]3c3cccc(OC)c3)CC2)CC1
InChIInChI=1S/C32H40F3N3O4/c1-3-42-31(40)22-11-13-37(14-12-22)29-18-24(32(33,34)35)7-8-26(29)21-9-15-38(16-10-21)30(39)28-20-36-19-27(28)23-5-4-6-25(17-23)41-2/h4-8,17-18,21-22,27-28,36H,3,9-16,19-20H2,1-2H3/t27-,28+/m0/s1
InChIKeyGLBZRDIZCZLPJR-WUFINQPMSA-N
XLogP5.20
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[1-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[1-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 155199270) is ethyl 1-[2-[1-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[1-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[1-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2CCN(C(=O)[C@@H]3CNC[C@H]3c3cccc(OC)c3)CC2)CC1.
What is the InChIKey of ethyl 1-[2-[1-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is GLBZRDIZCZLPJR-WUFINQPMSA-N. The full InChI is InChI=1S/C32H40F3N3O4/c1-3-42-31(40)22-11-13-37(14-12-22)29-18-24(32(33,34)35)7-8-26(29)21-9-15-38(16-10-21)30(39)28-20-36-19-27(28)23-5-4-6-25(17-23)41-2/h4-8,17-18,21-22,27-28,36H,3,9-16,19-20H2,1-2H3/t27-,28+/m0/s1.
What are the key properties of ethyl 1-[2-[1-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
ethyl 1-[2-[1-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 587.68 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[1-[(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 155199270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).