5-chloro-2-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]-N-[3-(trifluoromethyl)phenyl]benzamide

C28H28ClF3N2O3 — CID 72705145

IUPAC5-chloro-2-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1OCC(O)CN1CCC(c2ccccc2)CC1
InChIInChI=1S/C28H28ClF3N2O3/c29-22-9-10-26(25(16-22)27(36)33-23-8-4-7-21(15-23)28(30,31)32)37-18-24(35)17-34-13-11-20(12-14-34)19-5-2-1-3-6-19/h1-10,15-16,20,24,35H,11-14,17-18H2,(H,33,36)
InChIKeyAQNXIDDLCLDQMD-UHFFFAOYSA-N
MW532.99 g/mol
LogP6.23
Rot. Bonds8

About 5-chloro-2-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]-N-[3-(trifluoromethyl)phenyl]benzamide

5-chloro-2-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 72705145) has the molecular formula C28H28ClF3N2O3 and a molecular weight of 532.99 g/mol. Its IUPAC name is 5-chloro-2-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID72705145
Molecular FormulaC28H28ClF3N2O3
Molecular Weight532.99 g/mol
Exact Mass532.17
IUPAC Name5-chloro-2-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1OCC(O)CN1CCC(c2ccccc2)CC1
InChIInChI=1S/C28H28ClF3N2O3/c29-22-9-10-26(25(16-22)27(36)33-23-8-4-7-21(15-23)28(30,31)32)37-18-24(35)17-34-13-11-20(12-14-34)19-5-2-1-3-6-19/h1-10,15-16,20,24,35H,11-14,17-18H2,(H,33,36)
InChIKeyAQNXIDDLCLDQMD-UHFFFAOYSA-N
XLogP6.23
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.99
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26274156
3-[2-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825502
N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-(2-oxo-3-phenylpropoxy)benzamide
CID 10369262
1-[2-[(2S)-2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]ethanone
CID 1252724
2-[3-[3-[(6-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-hydroxypropoxy]-4-fluoro-N-phenylbenzamide
CID 10299815
(2S)-1-(1H-indol-4-yloxy)-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-ol
CID 70216330
N,4-bis[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 162535440
N-(3-chlorophenyl)-2-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]acetamide
CID 54170268
2-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 56593348
2-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]-N-(2-fluorophenyl)benzamide
CID 72704958
4-[2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenoxy]butanoic acid
CID 134086672
2-chloro-N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide
CID 87620615

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 5-chloro-2-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 72705145) is 5-chloro-2-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 5-chloro-2-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 5-chloro-2-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1OCC(O)CN1CCC(c2ccccc2)CC1.
What is the InChIKey of 5-chloro-2-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is AQNXIDDLCLDQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N2O3/c29-22-9-10-26(25(16-22)27(36)33-23-8-4-7-21(15-23)28(30,31)32)37-18-24(35)17-34-13-11-20(12-14-34)19-5-2-1-3-6-19/h1-10,15-16,20,24,35H,11-14,17-18H2,(H,33,36).
What are the key properties of 5-chloro-2-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]-N-[3-(trifluoromethyl)phenyl]benzamide?
5-chloro-2-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 532.99 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-hydroxy-3-(4-phenylpiperidin-1-yl)propoxy]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 72705145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).