methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C37H43F4N5O5 — CID 118551068

IUPACmethyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2N2CCC(C(=O)OC)CC2)CN1C(=O)[C@]1(F)CN(c2ccnc(C)n2)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C37H43F4N5O5/c1-23-42-14-11-33(43-23)45-20-31(24-5-8-29(50-3)9-6-24)36(38,22-45)35(48)46-19-26(17-28(46)21-49-2)30-10-7-27(37(39,40)41)18-32(30)44-15-12-25(13-16-44)34(47)51-4/h5-11,14,18,25-26,28,31H,12-13,15-17,19-22H2,1-4H3/t26-,28+,31+,36+/m1/s1
InChIKeyMZPWQNHRLBFZJC-ZTPMFACNSA-N
MW713.77 g/mol
LogP5.55
Rot. Bonds9

About methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 118551068) has the molecular formula C37H43F4N5O5 and a molecular weight of 713.77 g/mol. Its IUPAC name is methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID118551068
Molecular FormulaC37H43F4N5O5
Molecular Weight713.77 g/mol
Exact Mass713.32
IUPAC Namemethyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2N2CCC(C(=O)OC)CC2)CN1C(=O)[C@]1(F)CN(c2ccnc(C)n2)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C37H43F4N5O5/c1-23-42-14-11-33(43-23)45-20-31(24-5-8-29(50-3)9-6-24)36(38,22-45)35(48)46-19-26(17-28(46)21-49-2)30-10-7-27(37(39,40)41)18-32(30)44-15-12-25(13-16-44)34(47)51-4/h5-11,14,18,25-26,28,31H,12-13,15-17,19-22H2,1-4H3/t26-,28+,31+,36+/m1/s1
InChIKeyMZPWQNHRLBFZJC-ZTPMFACNSA-N
XLogP5.55
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.77
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 118551068) is methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is COC[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2N2CCC(C(=O)OC)CC2)CN1C(=O)[C@]1(F)CN(c2ccnc(C)n2)C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is MZPWQNHRLBFZJC-ZTPMFACNSA-N. The full InChI is InChI=1S/C37H43F4N5O5/c1-23-42-14-11-33(43-23)45-20-31(24-5-8-29(50-3)9-6-24)36(38,22-45)35(48)46-19-26(17-28(46)21-49-2)30-10-7-27(37(39,40)41)18-32(30)44-15-12-25(13-16-44)34(47)51-4/h5-11,14,18,25-26,28,31H,12-13,15-17,19-22H2,1-4H3/t26-,28+,31+,36+/m1/s1.
What are the key properties of methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 713.77 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(3S,5S)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 118551068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).