2,3,4,5,6-pentafluoro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide

C35H34F5N3O4 — CID 6689823

IUPAC2,3,4,5,6-pentafluoro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
SMILESC[C@@H]1[C@H](CN(C)CCc2ccccn2)O[C@H](c2ccc(CNC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C35H34F5N3O4/c1-20-26(18-43(2)16-14-25-5-3-4-15-41-25)46-35(47-33(20)23-10-8-22(19-44)9-11-23)24-12-6-21(7-13-24)17-42-34(45)27-28(36)30(38)32(40)31(39)29(27)37/h3-13,15,20,26,33,35,44H,14,16-19H2,1-2H3,(H,42,45)/t20-,26+,33+,35+/m1/s1
InChIKeyZTXPABQSXDAMPW-WOCKMILTSA-N
MW655.66 g/mol
LogP6.17
Rot. Bonds11

About 2,3,4,5,6-pentafluoro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide

2,3,4,5,6-pentafluoro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide (PubChem CID 6689823) has the molecular formula C35H34F5N3O4 and a molecular weight of 655.66 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
PubChem CID6689823
Molecular FormulaC35H34F5N3O4
Molecular Weight655.66 g/mol
Exact Mass655.25
IUPAC Name2,3,4,5,6-pentafluoro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide
SMILESC[C@@H]1[C@H](CN(C)CCc2ccccn2)O[C@H](c2ccc(CNC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C35H34F5N3O4/c1-20-26(18-43(2)16-14-25-5-3-4-15-41-25)46-35(47-33(20)23-10-8-22(19-44)9-11-23)24-12-6-21(7-13-24)17-42-34(45)27-28(36)30(38)32(40)31(39)29(27)37/h3-13,15,20,26,33,35,44H,14,16-19H2,1-2H3,(H,42,45)/t20-,26+,33+,35+/m1/s1
InChIKeyZTXPABQSXDAMPW-WOCKMILTSA-N
XLogP6.17
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.66
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2,3,4,5,6-pentafluoro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6689839
1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6680268
[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6684073
[(2S)-1-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6684077
2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 6705603
2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
CID 6689831
1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 3595697
N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 3338016
4-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
CID 6704501
N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 6684104
N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 4102930
1-ethyl-3-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6680598

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide (CID 6689823) is 2,3,4,5,6-pentafluoro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide is C[C@@H]1[C@H](CN(C)CCc2ccccn2)O[C@H](c2ccc(CNC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)O[C@@H]1c1ccc(CO)cc1.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide?
The InChIKey is ZTXPABQSXDAMPW-WOCKMILTSA-N. The full InChI is InChI=1S/C35H34F5N3O4/c1-20-26(18-43(2)16-14-25-5-3-4-15-41-25)46-35(47-33(20)23-10-8-22(19-44)9-11-23)24-12-6-21(7-13-24)17-42-34(45)27-28(36)30(38)32(40)31(39)29(27)37/h3-13,15,20,26,33,35,44H,14,16-19H2,1-2H3,(H,42,45)/t20-,26+,33+,35+/m1/s1.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide?
2,3,4,5,6-pentafluoro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide has a molecular weight of 655.66 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 6689823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).