(2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide

C23H27Cl2N3O2 — CID 56663268

IUPAC(2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide
SMILESO=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)NC1CCCNCC1
InChIInChI=1S/C23H27Cl2N3O2/c24-18-7-3-16(4-8-18)14-21(23(30)27-20-2-1-12-26-13-11-20)28-22(29)15-17-5-9-19(25)10-6-17/h3-10,20-21,26H,1-2,11-15H2,(H,27,30)(H,28,29)/t20?,21-/m1/s1
InChIKeyWARQBAZBLABDHF-BPGUCPLFSA-N
MW448.39 g/mol
LogP3.52
Rot. Bonds7

About (2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide

(2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide (PubChem CID 56663268) has the molecular formula C23H27Cl2N3O2 and a molecular weight of 448.39 g/mol. Its IUPAC name is (2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide
PubChem CID56663268
Molecular FormulaC23H27Cl2N3O2
Molecular Weight448.39 g/mol
Exact Mass447.15
IUPAC Name(2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide
SMILESO=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)NC1CCCNCC1
InChIInChI=1S/C23H27Cl2N3O2/c24-18-7-3-16(4-8-18)14-21(23(30)27-20-2-1-12-26-13-11-20)28-22(29)15-17-5-9-19(25)10-6-17/h3-10,20-21,26H,1-2,11-15H2,(H,27,30)(H,28,29)/t20?,21-/m1/s1
InChIKeyWARQBAZBLABDHF-BPGUCPLFSA-N
XLogP3.52
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide (CID 56663268) is (2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide is O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)NC1CCCNCC1.
What is the InChIKey of (2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide?
The InChIKey is WARQBAZBLABDHF-BPGUCPLFSA-N. The full InChI is InChI=1S/C23H27Cl2N3O2/c24-18-7-3-16(4-8-18)14-21(23(30)27-20-2-1-12-26-13-11-20)28-22(29)15-17-5-9-19(25)10-6-17/h3-10,20-21,26H,1-2,11-15H2,(H,27,30)(H,28,29)/t20?,21-/m1/s1.
What are the key properties of (2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide?
(2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide has a molecular weight of 448.39 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(azepan-4-yl)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide is sourced from PubChem (CID 56663268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).