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

C74H94F8N6O11 — CID 158691273

IUPACethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;oxan-4-one
SMILESCCOC(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2CCN(C(=O)[C@]3(F)CN(C4CCOCC4)C[C@H]3c3ccc(OC)cc3)CC2)CC1.CCOC(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2CCN(C(=O)[C@]3(F)CNC[C@H]3c3ccc(OC)cc3)CC2)CC1.O=C1CCOCC1
InChIInChI=1S/C37H47F4N3O5.C32H39F4N3O4.C5H8O2/c1-3-49-34(45)27-12-16-42(17-13-27)33-22-28(37(39,40)41)6-9-31(33)25-10-18-43(19-11-25)35(46)36(38)24-44(29-14-20-48-21-15-29)23-32(36)26-4-7-30(47-2)8-5-26;1-3-43-29(40)23-12-14-38(15-13-23)28-18-24(32(34,35)36)6-9-26(28)21-10-16-39(17-11-21)30(41)31(33)20-37-19-27(31)22-4-7-25(42-2)8-5-22;6-5-1-3-7-4-2-5/h4-9,22,25,27,29,32H,3,10-21,23-24H2,1-2H3;4-9,18,21,23,27,37H,3,10-17,19-20H2,1-2H3;1-4H2/t32-,36-;27-,31-;/m00./s1
InChIKeyIGJMFYXJKFVWKO-YUGVPNILSA-N
MW1395.58 g/mol
LogP11.85
Rot. Bonds15

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

ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;oxan-4-one (PubChem CID 158691273) has the molecular formula C74H94F8N6O11 and a molecular weight of 1395.58 g/mol. Its IUPAC name is ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;oxan-4-one.

Molecular Properties

Compound Nameethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;oxan-4-one
PubChem CID158691273
Molecular FormulaC74H94F8N6O11
Molecular Weight1395.58 g/mol
Exact Mass1394.69
IUPAC Nameethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;oxan-4-one
SMILESCCOC(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2CCN(C(=O)[C@]3(F)CN(C4CCOCC4)C[C@H]3c3ccc(OC)cc3)CC2)CC1.CCOC(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2CCN(C(=O)[C@]3(F)CNC[C@H]3c3ccc(OC)cc3)CC2)CC1.O=C1CCOCC1
InChIInChI=1S/C37H47F4N3O5.C32H39F4N3O4.C5H8O2/c1-3-49-34(45)27-12-16-42(17-13-27)33-22-28(37(39,40)41)6-9-31(33)25-10-18-43(19-11-25)35(46)36(38)24-44(29-14-20-48-21-15-29)23-32(36)26-4-7-30(47-2)8-5-26;1-3-43-29(40)23-12-14-38(15-13-23)28-18-24(32(34,35)36)6-9-26(28)21-10-16-39(17-11-21)30(41)31(33)20-37-19-27(31)22-4-7-25(42-2)8-5-22;6-5-1-3-7-4-2-5/h4-9,22,25,27,29,32H,3,10-21,23-24H2,1-2H3;4-9,18,21,23,27,37H,3,10-17,19-20H2,1-2H3;1-4H2/t32-,36-;27-,31-;/m00./s1
InChIKeyIGJMFYXJKFVWKO-YUGVPNILSA-N
XLogP11.85
TPSA168.96 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001395.58
LogP ≤ 511.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;oxan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;oxan-4-one?
The IUPAC name of ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;oxan-4-one (CID 158691273) is ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;oxan-4-one.
What is the SMILES notation for ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;oxan-4-one?
The canonical SMILES for ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;oxan-4-one is CCOC(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2CCN(C(=O)[C@]3(F)CN(C4CCOCC4)C[C@H]3c3ccc(OC)cc3)CC2)CC1.CCOC(=O)C1CCN(c2cc(C(F)(F)F)ccc2C2CCN(C(=O)[C@]3(F)CNC[C@H]3c3ccc(OC)cc3)CC2)CC1.O=C1CCOCC1.
What is the InChIKey of ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;oxan-4-one?
The InChIKey is IGJMFYXJKFVWKO-YUGVPNILSA-N. The full InChI is InChI=1S/C37H47F4N3O5.C32H39F4N3O4.C5H8O2/c1-3-49-34(45)27-12-16-42(17-13-27)33-22-28(37(39,40)41)6-9-31(33)25-10-18-43(19-11-25)35(46)36(38)24-44(29-14-20-48-21-15-29)23-32(36)26-4-7-30(47-2)8-5-26;1-3-43-29(40)23-12-14-38(15-13-23)28-18-24(32(34,35)36)6-9-26(28)21-10-16-39(17-11-21)30(41)31(33)20-37-19-27(31)22-4-7-25(42-2)8-5-22;6-5-1-3-7-4-2-5/h4-9,22,25,27,29,32H,3,10-21,23-24H2,1-2H3;4-9,18,21,23,27,37H,3,10-17,19-20H2,1-2H3;1-4H2/t32-,36-;27-,31-;/m00./s1.
What are the key properties of ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;oxan-4-one?
ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;oxan-4-one has a molecular weight of 1395.58 g/mol, XLogP of 11.85, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;ethyl 1-[2-[1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate;oxan-4-one is sourced from PubChem (CID 158691273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).