1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide

C38H46F4N6O4 — CID 130195884

IUPAC1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCOC[C@H]1CN(C(=O)[C@]2(F)CN(c3ccnc(C)n3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)N(C)C)CC1
InChIInChI=1S/C38H46F4N6O4/c1-24-43-15-12-34(44-24)48-21-32(25-6-9-29(52-5)10-7-25)37(39,23-48)36(50)47-19-27(22-51-4)31(20-47)30-11-8-28(38(40,41)42)18-33(30)46-16-13-26(14-17-46)35(49)45(2)3/h6-12,15,18,26-27,31-32H,13-14,16-17,19-23H2,1-5H3/t27-,31+,32+,37+/m1/s1
InChIKeyBRBVUSICUGUOCD-QPKDULIPSA-N
MW726.82 g/mol
LogP5.32
Rot. Bonds9

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

1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 130195884) has the molecular formula C38H46F4N6O4 and a molecular weight of 726.82 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID130195884
Molecular FormulaC38H46F4N6O4
Molecular Weight726.82 g/mol
Exact Mass726.35
IUPAC Name1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCOC[C@H]1CN(C(=O)[C@]2(F)CN(c3ccnc(C)n3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)N(C)C)CC1
InChIInChI=1S/C38H46F4N6O4/c1-24-43-15-12-34(44-24)48-21-32(25-6-9-29(52-5)10-7-25)37(39,23-48)36(50)47-19-27(22-51-4)31(20-47)30-11-8-28(38(40,41)42)18-33(30)46-16-13-26(14-17-46)35(49)45(2)3/h6-12,15,18,26-27,31-32H,13-14,16-17,19-23H2,1-5H3/t27-,31+,32+,37+/m1/s1
InChIKeyBRBVUSICUGUOCD-QPKDULIPSA-N
XLogP5.32
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.82
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide (CID 130195884) is 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide is COC[C@H]1CN(C(=O)[C@]2(F)CN(c3ccnc(C)n3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)N(C)C)CC1.
What is the InChIKey of 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is BRBVUSICUGUOCD-QPKDULIPSA-N. The full InChI is InChI=1S/C38H46F4N6O4/c1-24-43-15-12-34(44-24)48-21-32(25-6-9-29(52-5)10-7-25)37(39,23-48)36(50)47-19-27(22-51-4)31(20-47)30-11-8-28(38(40,41)42)18-33(30)46-16-13-26(14-17-46)35(49)45(2)3/h6-12,15,18,26-27,31-32H,13-14,16-17,19-23H2,1-5H3/t27-,31+,32+,37+/m1/s1.
What are the key properties of 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide?
1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 726.82 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 130195884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).