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

C36H47F4N3O4 — CID 118550895

IUPACethyl 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
SMILESCCOC(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2CCN(C(=O)[C@]3(F)CN(C(C)(C)C)C[C@H]3c3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C36H47F4N3O4/c1-6-47-32(44)26-15-17-41(18-16-26)31-21-27(36(38,39)40)9-12-29(31)24-13-19-42(20-14-24)33(45)35(37)23-43(34(2,3)4)22-30(35)25-7-10-28(46-5)11-8-25/h7-12,21,24,26,30H,6,13-20,22-23H2,1-5H3/t30-,35-/m0/s1
InChIKeyNVEMNJGAQOJUNT-QGRQJHSQSA-N
MW661.78 g/mol
LogP6.81
Rot. Bonds7

About 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

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 (PubChem CID 118550895) has the molecular formula C36H47F4N3O4 and a molecular weight of 661.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID118550895
Molecular FormulaC36H47F4N3O4
Molecular Weight661.78 g/mol
Exact Mass661.35
IUPAC Nameethyl 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
SMILESCCOC(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2CCN(C(=O)[C@]3(F)CN(C(C)(C)C)C[C@H]3c3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C36H47F4N3O4/c1-6-47-32(44)26-15-17-41(18-16-26)31-21-27(36(38,39)40)9-12-29(31)24-13-19-42(20-14-24)33(45)35(37)23-43(34(2,3)4)22-30(35)25-7-10-28(46-5)11-8-25/h7-12,21,24,26,30H,6,13-20,22-23H2,1-5H3/t30-,35-/m0/s1
InChIKeyNVEMNJGAQOJUNT-QGRQJHSQSA-N
XLogP6.81
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.78
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2CCN(C(=O)[C@]3(F)CN(C(C)(C)C)C[C@H]3c3ccc(OC)cc3)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is NVEMNJGAQOJUNT-QGRQJHSQSA-N. The full InChI is InChI=1S/C36H47F4N3O4/c1-6-47-32(44)26-15-17-41(18-16-26)31-21-27(36(38,39)40)9-12-29(31)24-13-19-42(20-14-24)33(45)35(37)23-43(34(2,3)4)22-30(35)25-7-10-28(46-5)11-8-25/h7-12,21,24,26,30H,6,13-20,22-23H2,1-5H3/t30-,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 661.78 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118550895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).