(2S)-N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C41H44F3N3O5 — CID 6683436

IUPAC(2S)-N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)cc2)O[C@@H]1CN(C)Cc1ccccc1
InChIInChI=1S/C41H44F3N3O5/c1-27-36(25-46(2)24-28-9-4-3-5-10-28)51-39(52-37(27)31-16-14-29(26-48)15-17-31)32-20-18-30(19-21-32)34-12-7-6-11-33(34)23-45-38(49)35-13-8-22-47(35)40(50)41(42,43)44/h3-7,9-12,14-21,27,35-37,39,48H,8,13,22-26H2,1-2H3,(H,45,49)/t27-,35-,36+,37?,39+/m0/s1
InChIKeyDSJPWICSDDOYCM-ZYLAXSQISA-N
MW715.81 g/mol
LogP6.94
Rot. Bonds11

About (2S)-N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

(2S)-N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 6683436) has the molecular formula C41H44F3N3O5 and a molecular weight of 715.81 g/mol. Its IUPAC name is (2S)-N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID6683436
Molecular FormulaC41H44F3N3O5
Molecular Weight715.81 g/mol
Exact Mass715.32
IUPAC Name(2S)-N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)cc2)O[C@@H]1CN(C)Cc1ccccc1
InChIInChI=1S/C41H44F3N3O5/c1-27-36(25-46(2)24-28-9-4-3-5-10-28)51-39(52-37(27)31-16-14-29(26-48)15-17-31)32-20-18-30(19-21-32)34-12-7-6-11-33(34)23-45-38(49)35-13-8-22-47(35)40(50)41(42,43)44/h3-7,9-12,14-21,27,35-37,39,48H,8,13,22-26H2,1-2H3,(H,45,49)/t27-,35-,36+,37?,39+/m0/s1
InChIKeyDSJPWICSDDOYCM-ZYLAXSQISA-N
XLogP6.94
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.81
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[[2-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 5078219
(2S)-N-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6704364
(2S)-N-[[2-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6686193
N-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 4583029
N-[[2-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 3666047
(2S)-N-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6691801
(2S)-N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6684586
tert-butyl 1-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 4137835
(2S)-N-[[3-[3-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6686101
N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
CID 6683435
(2S)-N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6686768
(2S)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6700779

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 6683436) is (2S)-N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)cc2)O[C@@H]1CN(C)Cc1ccccc1.
What is the InChIKey of (2S)-N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is DSJPWICSDDOYCM-ZYLAXSQISA-N. The full InChI is InChI=1S/C41H44F3N3O5/c1-27-36(25-46(2)24-28-9-4-3-5-10-28)51-39(52-37(27)31-16-14-29(26-48)15-17-31)32-20-18-30(19-21-32)34-12-7-6-11-33(34)23-45-38(49)35-13-8-22-47(35)40(50)41(42,43)44/h3-7,9-12,14-21,27,35-37,39,48H,8,13,22-26H2,1-2H3,(H,45,49)/t27-,35-,36+,37?,39+/m0/s1.
What are the key properties of (2S)-N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 715.81 g/mol, XLogP of 6.94, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 6683436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).