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

C37H43F3N4O5 — CID 6702495

IUPAC(2S)-N-[[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc([C@H]2O[C@@H](CN3CCN(Cc4ccccc4)CC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)[C@@H]1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C37H43F3N4O5/c38-37(39,40)36(47)44-16-4-7-32(44)34(46)41-22-26-8-14-30(15-9-26)35-48-31(21-33(49-35)29-12-10-28(25-45)11-13-29)24-43-19-17-42(18-20-43)23-27-5-2-1-3-6-27/h1-3,5-6,8-15,31-33,35,45H,4,7,16-25H2,(H,41,46)/t31-,32+,33+,35+/m1/s1
InChIKeyBGIQIGXYGGNBCB-LNJACKFKSA-N
MW680.77 g/mol
LogP4.71
Rot. Bonds10

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

(2S)-N-[[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 6702495) has the molecular formula C37H43F3N4O5 and a molecular weight of 680.77 g/mol. Its IUPAC name is (2S)-N-[[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID6702495
Molecular FormulaC37H43F3N4O5
Molecular Weight680.77 g/mol
Exact Mass680.32
IUPAC Name(2S)-N-[[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc([C@H]2O[C@@H](CN3CCN(Cc4ccccc4)CC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)[C@@H]1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C37H43F3N4O5/c38-37(39,40)36(47)44-16-4-7-32(44)34(46)41-22-26-8-14-30(15-9-26)35-48-31(21-33(49-35)29-12-10-28(25-45)11-13-29)24-43-19-17-42(18-20-43)23-27-5-2-1-3-6-27/h1-3,5-6,8-15,31-33,35,45H,4,7,16-25H2,(H,41,46)/t31-,32+,33+,35+/m1/s1
InChIKeyBGIQIGXYGGNBCB-LNJACKFKSA-N
XLogP4.71
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.77
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6701835
(2S)-N-[[3-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6699660
(2S)-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6697769
N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 4159298
(2S)-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6693328
(2S)-N-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6707472
(2S)-N-[[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6697549
(2S)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6703287
N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 3570449
tert-butyl (2S)-1-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6696891
(2S)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-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 6701417
(2S)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6703617

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 6702495) is (2S)-N-[[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is O=C(NCc1ccc([C@H]2O[C@@H](CN3CCN(Cc4ccccc4)CC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)[C@@H]1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of (2S)-N-[[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is BGIQIGXYGGNBCB-LNJACKFKSA-N. The full InChI is InChI=1S/C37H43F3N4O5/c38-37(39,40)36(47)44-16-4-7-32(44)34(46)41-22-26-8-14-30(15-9-26)35-48-31(21-33(49-35)29-12-10-28(25-45)11-13-29)24-43-19-17-42(18-20-43)23-27-5-2-1-3-6-27/h1-3,5-6,8-15,31-33,35,45H,4,7,16-25H2,(H,41,46)/t31-,32+,33+,35+/m1/s1.
What are the key properties of (2S)-N-[[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 680.77 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 6702495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).