2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-phenylpiperidin-4-yl]benzamide

C27H27ClN2O4 — CID 134278801

IUPAC2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-phenylpiperidin-4-yl]benzamide
SMILESCOc1ccc(C(=O)N2CC[C@@H](NC(=O)c3ccccc3Cl)[C@@H](c3ccccc3)C2)cc1OC
InChIInChI=1S/C27H27ClN2O4/c1-33-24-13-12-19(16-25(24)34-2)27(32)30-15-14-23(21(17-30)18-8-4-3-5-9-18)29-26(31)20-10-6-7-11-22(20)28/h3-13,16,21,23H,14-15,17H2,1-2H3,(H,29,31)/t21-,23-/m1/s1
InChIKeyBJBRZZQBAKRNIU-FYYLOGMGSA-N
MW478.98 g/mol
LogP4.79
Rot. Bonds6

About 2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-phenylpiperidin-4-yl]benzamide

2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-phenylpiperidin-4-yl]benzamide (PubChem CID 134278801) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is 2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-phenylpiperidin-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-phenylpiperidin-4-yl]benzamide
PubChem CID134278801
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC Name2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-phenylpiperidin-4-yl]benzamide
SMILESCOc1ccc(C(=O)N2CC[C@@H](NC(=O)c3ccccc3Cl)[C@@H](c3ccccc3)C2)cc1OC
InChIInChI=1S/C27H27ClN2O4/c1-33-24-13-12-19(16-25(24)34-2)27(32)30-15-14-23(21(17-30)18-8-4-3-5-9-18)29-26(31)20-10-6-7-11-22(20)28/h3-13,16,21,23H,14-15,17H2,1-2H3,(H,29,31)/t21-,23-/m1/s1
InChIKeyBJBRZZQBAKRNIU-FYYLOGMGSA-N
XLogP4.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-phenylpiperidin-4-yl]benzamide?
The IUPAC name of 2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-phenylpiperidin-4-yl]benzamide (CID 134278801) is 2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-phenylpiperidin-4-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-phenylpiperidin-4-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-phenylpiperidin-4-yl]benzamide is COc1ccc(C(=O)N2CC[C@@H](NC(=O)c3ccccc3Cl)[C@@H](c3ccccc3)C2)cc1OC.
What is the InChIKey of 2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-phenylpiperidin-4-yl]benzamide?
The InChIKey is BJBRZZQBAKRNIU-FYYLOGMGSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c1-33-24-13-12-19(16-25(24)34-2)27(32)30-15-14-23(21(17-30)18-8-4-3-5-9-18)29-26(31)20-10-6-7-11-22(20)28/h3-13,16,21,23H,14-15,17H2,1-2H3,(H,29,31)/t21-,23-/m1/s1.
What are the key properties of 2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-phenylpiperidin-4-yl]benzamide?
2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-phenylpiperidin-4-yl]benzamide has a molecular weight of 478.98 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-phenylpiperidin-4-yl]benzamide is sourced from PubChem (CID 134278801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).