N-[[2-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide

C43H43ClN2O5 — CID 6703415

IUPACN-[[2-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
SMILESO=C(NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1
InChIInChI=1S/C43H43ClN2O5/c44-37-20-18-36(19-21-37)43(49)22-24-46(25-23-43)28-38-26-40(32-12-10-30(29-47)11-13-32)51-42(50-38)34-16-14-31(15-17-34)39-9-5-4-8-35(39)27-45-41(48)33-6-2-1-3-7-33/h1-21,38,40,42,47,49H,22-29H2,(H,45,48)/t38-,40+,42+/m1/s1
InChIKeyQJSMBNUFXKJMCD-ZPLFKMOLSA-N
MW703.28 g/mol
LogP7.96
Rot. Bonds10

About N-[[2-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide

N-[[2-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 6703415) has the molecular formula C43H43ClN2O5 and a molecular weight of 703.28 g/mol. Its IUPAC name is N-[[2-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[2-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
PubChem CID6703415
Molecular FormulaC43H43ClN2O5
Molecular Weight703.28 g/mol
Exact Mass702.29
IUPAC NameN-[[2-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
SMILESO=C(NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1
InChIInChI=1S/C43H43ClN2O5/c44-37-20-18-36(19-21-37)43(49)22-24-46(25-23-43)28-38-26-40(32-12-10-30(29-47)11-13-32)51-42(50-38)34-16-14-31(15-17-34)39-9-5-4-8-35(39)27-45-41(48)33-6-2-1-3-7-33/h1-21,38,40,42,47,49H,22-29H2,(H,45,48)/t38-,40+,42+/m1/s1
InChIKeyQJSMBNUFXKJMCD-ZPLFKMOLSA-N
XLogP7.96
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.28
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[2-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide with MolForge

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Related Compounds

1-benzyl-3-[[2-[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6697937
6-[[2-[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
CID 6679073
N-[[2-[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6697925
prop-2-enyl N-[[2-[4-[(2S,4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 6697917
N-[[2-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6694182
N-[[4-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 6679722
N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6701875
N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6703305
N-[[4-[(4S,6R)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6679720
1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6703455
N-[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 4610603
1-[[(4S,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 6679728

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?
The IUPAC name of N-[[2-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 6703415) is N-[[2-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[[2-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?
The canonical SMILES for N-[[2-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is O=C(NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3CCC(O)(c4ccc(Cl)cc4)CC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1.
What is the InChIKey of N-[[2-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?
The InChIKey is QJSMBNUFXKJMCD-ZPLFKMOLSA-N. The full InChI is InChI=1S/C43H43ClN2O5/c44-37-20-18-36(19-21-37)43(49)22-24-46(25-23-43)28-38-26-40(32-12-10-30(29-47)11-13-32)51-42(50-38)34-16-14-31(15-17-34)39-9-5-4-8-35(39)27-45-41(48)33-6-2-1-3-7-33/h1-21,38,40,42,47,49H,22-29H2,(H,45,48)/t38-,40+,42+/m1/s1.
What are the key properties of N-[[2-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?
N-[[2-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 703.28 g/mol, XLogP of 7.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-[(2R,4R,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 6703415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).