2-[(3R,5R)-3,5-dibenzoyl-4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-N,N-dimethylacetamide

C29H28ClFN2O3 — CID 68881330

IUPAC2-[(3R,5R)-3,5-dibenzoyl-4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C[C@H](C(=O)c2ccccc2)C(c2cccc(F)c2Cl)[C@@H](C(=O)c2ccccc2)C1
InChIInChI=1S/C29H28ClFN2O3/c1-32(2)25(34)18-33-16-22(28(35)19-10-5-3-6-11-19)26(21-14-9-15-24(31)27(21)30)23(17-33)29(36)20-12-7-4-8-13-20/h3-15,22-23,26H,16-18H2,1-2H3/t22-,23-/m0/s1
InChIKeyBXCDRNJCVVZUFN-GOTSBHOMSA-N
MW507.01 g/mol
LogP4.96
Rot. Bonds7

About 2-[(3R,5R)-3,5-dibenzoyl-4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-N,N-dimethylacetamide

2-[(3R,5R)-3,5-dibenzoyl-4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-N,N-dimethylacetamide (PubChem CID 68881330) has the molecular formula C29H28ClFN2O3 and a molecular weight of 507.01 g/mol. Its IUPAC name is 2-[(3R,5R)-3,5-dibenzoyl-4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3R,5R)-3,5-dibenzoyl-4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-N,N-dimethylacetamide
PubChem CID68881330
Molecular FormulaC29H28ClFN2O3
Molecular Weight507.01 g/mol
Exact Mass506.18
IUPAC Name2-[(3R,5R)-3,5-dibenzoyl-4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C[C@H](C(=O)c2ccccc2)C(c2cccc(F)c2Cl)[C@@H](C(=O)c2ccccc2)C1
InChIInChI=1S/C29H28ClFN2O3/c1-32(2)25(34)18-33-16-22(28(35)19-10-5-3-6-11-19)26(21-14-9-15-24(31)27(21)30)23(17-33)29(36)20-12-7-4-8-13-20/h3-15,22-23,26H,16-18H2,1-2H3/t22-,23-/m0/s1
InChIKeyBXCDRNJCVVZUFN-GOTSBHOMSA-N
XLogP4.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.01
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-3,5-dibenzoyl-4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3R,5R)-3,5-dibenzoyl-4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-N,N-dimethylacetamide (CID 68881330) is 2-[(3R,5R)-3,5-dibenzoyl-4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3R,5R)-3,5-dibenzoyl-4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3R,5R)-3,5-dibenzoyl-4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1C[C@H](C(=O)c2ccccc2)C(c2cccc(F)c2Cl)[C@@H](C(=O)c2ccccc2)C1.
What is the InChIKey of 2-[(3R,5R)-3,5-dibenzoyl-4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is BXCDRNJCVVZUFN-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H28ClFN2O3/c1-32(2)25(34)18-33-16-22(28(35)19-10-5-3-6-11-19)26(21-14-9-15-24(31)27(21)30)23(17-33)29(36)20-12-7-4-8-13-20/h3-15,22-23,26H,16-18H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of 2-[(3R,5R)-3,5-dibenzoyl-4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-N,N-dimethylacetamide?
2-[(3R,5R)-3,5-dibenzoyl-4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 507.01 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-3,5-dibenzoyl-4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 68881330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).