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

C37H44F3N5O5 — CID 144968402

IUPACmethyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC[C@H]1CN(C(=O)[C@@H]2CN(c3ccnc(C)n3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1
InChIInChI=1S/C37H44F3N5O5/c1-23-41-14-11-34(42-23)44-19-30(24-5-8-28(49-3)9-6-24)32(21-44)35(46)45-18-26(22-48-2)31(20-45)29-10-7-27(37(38,39)40)17-33(29)43-15-12-25(13-16-43)36(47)50-4/h5-11,14,17,25-26,30-32H,12-13,15-16,18-22H2,1-4H3/t26-,30+,31+,32-/m1/s1
InChIKeyNEAXAXDIDCPBKU-SSHYCOHZSA-N
MW695.78 g/mol
LogP5.31
Rot. Bonds9

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

methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 144968402) has the molecular formula C37H44F3N5O5 and a molecular weight of 695.78 g/mol. Its IUPAC name is methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID144968402
Molecular FormulaC37H44F3N5O5
Molecular Weight695.78 g/mol
Exact Mass695.33
IUPAC Namemethyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC[C@H]1CN(C(=O)[C@@H]2CN(c3ccnc(C)n3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1
InChIInChI=1S/C37H44F3N5O5/c1-23-41-14-11-34(42-23)44-19-30(24-5-8-28(49-3)9-6-24)32(21-44)35(46)45-18-26(22-48-2)31(20-45)29-10-7-27(37(38,39)40)17-33(29)43-15-12-25(13-16-43)36(47)50-4/h5-11,14,17,25-26,30-32H,12-13,15-16,18-22H2,1-4H3/t26-,30+,31+,32-/m1/s1
InChIKeyNEAXAXDIDCPBKU-SSHYCOHZSA-N
XLogP5.31
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.78
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]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,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 144968402) is methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is COC[C@H]1CN(C(=O)[C@@H]2CN(c3ccnc(C)n3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is NEAXAXDIDCPBKU-SSHYCOHZSA-N. The full InChI is InChI=1S/C37H44F3N5O5/c1-23-41-14-11-34(42-23)44-19-30(24-5-8-28(49-3)9-6-24)32(21-44)35(46)45-18-26(22-48-2)31(20-45)29-10-7-27(37(38,39)40)17-33(29)43-15-12-25(13-16-43)36(47)50-4/h5-11,14,17,25-26,30-32H,12-13,15-16,18-22H2,1-4H3/t26-,30+,31+,32-/m1/s1.
What are the key properties of methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 695.78 g/mol, XLogP of 5.31, 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,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 144968402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).