4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]benzoate

C27H28ClN2O2- — CID 131732793

IUPAC4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]benzoate
SMILESCN(C)[C@@H](c1ccccc1-c1ccc(Cl)cc1)C1CCN(c2ccc(C(=O)[O-])cc2)CC1
InChIInChI=1S/C27H29ClN2O2/c1-29(2)26(25-6-4-3-5-24(25)19-7-11-22(28)12-8-19)20-15-17-30(18-16-20)23-13-9-21(10-14-23)27(31)32/h3-14,20,26H,15-18H2,1-2H3,(H,31,32)/p-1/t26-/m1/s1
InChIKeyHOKVMYPNHZTQFR-AREMUKBSSA-M
MW447.99 g/mol
LogP4.89
Rot. Bonds6

About 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]benzoate

4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]benzoate (PubChem CID 131732793) has the molecular formula C27H28ClN2O2- and a molecular weight of 447.99 g/mol. Its IUPAC name is 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Name4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]benzoate
PubChem CID131732793
Molecular FormulaC27H28ClN2O2-
Molecular Weight447.99 g/mol
Exact Mass447.18
IUPAC Name4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]benzoate
SMILESCN(C)[C@@H](c1ccccc1-c1ccc(Cl)cc1)C1CCN(c2ccc(C(=O)[O-])cc2)CC1
InChIInChI=1S/C27H29ClN2O2/c1-29(2)26(25-6-4-3-5-24(25)19-7-11-22(28)12-8-19)20-15-17-30(18-16-20)23-13-9-21(10-14-23)27(31)32/h3-14,20,26H,15-18H2,1-2H3,(H,31,32)/p-1/t26-/m1/s1
InChIKeyHOKVMYPNHZTQFR-AREMUKBSSA-M
XLogP4.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]benzoate?
The IUPAC name of 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]benzoate (CID 131732793) is 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]benzoate.
What is the SMILES notation for 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]benzoate?
The canonical SMILES for 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]benzoate is CN(C)[C@@H](c1ccccc1-c1ccc(Cl)cc1)C1CCN(c2ccc(C(=O)[O-])cc2)CC1.
What is the InChIKey of 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]benzoate?
The InChIKey is HOKVMYPNHZTQFR-AREMUKBSSA-M. The full InChI is InChI=1S/C27H29ClN2O2/c1-29(2)26(25-6-4-3-5-24(25)19-7-11-22(28)12-8-19)20-15-17-30(18-16-20)23-13-9-21(10-14-23)27(31)32/h3-14,20,26H,15-18H2,1-2H3,(H,31,32)/p-1/t26-/m1/s1.
What are the key properties of 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]benzoate?
4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]benzoate has a molecular weight of 447.99 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 131732793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).