2-chloro-4-[1-[1-[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]-5-methylpyrrolidin-2-yl]propan-2-yloxy]benzonitrile

C28H34ClN3O3 — CID 166847323

IUPAC2-chloro-4-[1-[1-[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]-5-methylpyrrolidin-2-yl]propan-2-yloxy]benzonitrile
SMILESCC(CC1CCC(C)N1C(=O)c1ccc(N2CCC(CO)CC2)cc1)Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C28H34ClN3O3/c1-19-3-7-25(15-20(2)35-26-10-6-23(17-30)27(29)16-26)32(19)28(34)22-4-8-24(9-5-22)31-13-11-21(18-33)12-14-31/h4-6,8-10,16,19-21,25,33H,3,7,11-15,18H2,1-2H3
InChIKeyPYCZVGHTRLILMR-UHFFFAOYSA-N
MW496.05 g/mol
LogP5.27
Rot. Bonds7

About 2-chloro-4-[1-[1-[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]-5-methylpyrrolidin-2-yl]propan-2-yloxy]benzonitrile

2-chloro-4-[1-[1-[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]-5-methylpyrrolidin-2-yl]propan-2-yloxy]benzonitrile (PubChem CID 166847323) has the molecular formula C28H34ClN3O3 and a molecular weight of 496.05 g/mol. Its IUPAC name is 2-chloro-4-[1-[1-[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]-5-methylpyrrolidin-2-yl]propan-2-yloxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-[1-[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]-5-methylpyrrolidin-2-yl]propan-2-yloxy]benzonitrile
PubChem CID166847323
Molecular FormulaC28H34ClN3O3
Molecular Weight496.05 g/mol
Exact Mass495.23
IUPAC Name2-chloro-4-[1-[1-[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]-5-methylpyrrolidin-2-yl]propan-2-yloxy]benzonitrile
SMILESCC(CC1CCC(C)N1C(=O)c1ccc(N2CCC(CO)CC2)cc1)Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C28H34ClN3O3/c1-19-3-7-25(15-20(2)35-26-10-6-23(17-30)27(29)16-26)32(19)28(34)22-4-8-24(9-5-22)31-13-11-21(18-33)12-14-31/h4-6,8-10,16,19-21,25,33H,3,7,11-15,18H2,1-2H3
InChIKeyPYCZVGHTRLILMR-UHFFFAOYSA-N
XLogP5.27
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.05
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 171081062
N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 166847328
2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile
CID 162438843
2-chloro-4-[(7S)-7-methyl-4-[4-(2-methylpropanoyl)phenyl]-1,4-diazepan-1-yl]benzonitrile
CID 169022619
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 169195425
4-(3-chloro-4-cyanophenoxy)pentanoic acid
CID 102723946
2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
CID 112698427
2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;2-[4-(hydroxymethyl)piperidin-1-yl]-4,6-dimethylpyrimidine-5-carboxamide
CID 163268180
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 134414273
4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid
CID 170199196
N-[(1S,3S)-3-(3-chloro-4-cyanophenoxy)-2,2-dimethylcyclobutyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 166847211
2-chloro-4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[4-[3-(2-oxoethyl)azetidin-1-yl]phenyl]ethyl]cyclobutyl]oxybenzonitrile
CID 160825593

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[1-[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]-5-methylpyrrolidin-2-yl]propan-2-yloxy]benzonitrile?
The IUPAC name of 2-chloro-4-[1-[1-[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]-5-methylpyrrolidin-2-yl]propan-2-yloxy]benzonitrile (CID 166847323) is 2-chloro-4-[1-[1-[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]-5-methylpyrrolidin-2-yl]propan-2-yloxy]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-[1-[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]-5-methylpyrrolidin-2-yl]propan-2-yloxy]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-[1-[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]-5-methylpyrrolidin-2-yl]propan-2-yloxy]benzonitrile is CC(CC1CCC(C)N1C(=O)c1ccc(N2CCC(CO)CC2)cc1)Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[1-[1-[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]-5-methylpyrrolidin-2-yl]propan-2-yloxy]benzonitrile?
The InChIKey is PYCZVGHTRLILMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O3/c1-19-3-7-25(15-20(2)35-26-10-6-23(17-30)27(29)16-26)32(19)28(34)22-4-8-24(9-5-22)31-13-11-21(18-33)12-14-31/h4-6,8-10,16,19-21,25,33H,3,7,11-15,18H2,1-2H3.
What are the key properties of 2-chloro-4-[1-[1-[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]-5-methylpyrrolidin-2-yl]propan-2-yloxy]benzonitrile?
2-chloro-4-[1-[1-[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]-5-methylpyrrolidin-2-yl]propan-2-yloxy]benzonitrile has a molecular weight of 496.05 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[1-[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]-5-methylpyrrolidin-2-yl]propan-2-yloxy]benzonitrile is sourced from PubChem (CID 166847323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).