N-[1-(3,4-dichlorophenyl)-3-hydroxy-5-piperazin-1-ylpentan-2-yl]-3,3-diphenylpropanamide

C30H35Cl2N3O2 — CID 59941373

IUPACN-[1-(3,4-dichlorophenyl)-3-hydroxy-5-piperazin-1-ylpentan-2-yl]-3,3-diphenylpropanamide
SMILESO=C(CC(c1ccccc1)c1ccccc1)NC(Cc1ccc(Cl)c(Cl)c1)C(O)CCN1CCNCC1
InChIInChI=1S/C30H35Cl2N3O2/c31-26-12-11-22(19-27(26)32)20-28(29(36)13-16-35-17-14-33-15-18-35)34-30(37)21-25(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,19,25,28-29,33,36H,13-18,20-21H2,(H,34,37)
InChIKeyKGZRBCZQJWDKBF-UHFFFAOYSA-N
MW540.54 g/mol
LogP4.90
Rot. Bonds11

About N-[1-(3,4-dichlorophenyl)-3-hydroxy-5-piperazin-1-ylpentan-2-yl]-3,3-diphenylpropanamide

N-[1-(3,4-dichlorophenyl)-3-hydroxy-5-piperazin-1-ylpentan-2-yl]-3,3-diphenylpropanamide (PubChem CID 59941373) has the molecular formula C30H35Cl2N3O2 and a molecular weight of 540.54 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)-3-hydroxy-5-piperazin-1-ylpentan-2-yl]-3,3-diphenylpropanamide.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)-3-hydroxy-5-piperazin-1-ylpentan-2-yl]-3,3-diphenylpropanamide
PubChem CID59941373
Molecular FormulaC30H35Cl2N3O2
Molecular Weight540.54 g/mol
Exact Mass539.21
IUPAC NameN-[1-(3,4-dichlorophenyl)-3-hydroxy-5-piperazin-1-ylpentan-2-yl]-3,3-diphenylpropanamide
SMILESO=C(CC(c1ccccc1)c1ccccc1)NC(Cc1ccc(Cl)c(Cl)c1)C(O)CCN1CCNCC1
InChIInChI=1S/C30H35Cl2N3O2/c31-26-12-11-22(19-27(26)32)20-28(29(36)13-16-35-17-14-33-15-18-35)34-30(37)21-25(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,19,25,28-29,33,36H,13-18,20-21H2,(H,34,37)
InChIKeyKGZRBCZQJWDKBF-UHFFFAOYSA-N
XLogP4.90
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)-3-hydroxy-5-piperazin-1-ylpentan-2-yl]-3,3-diphenylpropanamide?
The IUPAC name of N-[1-(3,4-dichlorophenyl)-3-hydroxy-5-piperazin-1-ylpentan-2-yl]-3,3-diphenylpropanamide (CID 59941373) is N-[1-(3,4-dichlorophenyl)-3-hydroxy-5-piperazin-1-ylpentan-2-yl]-3,3-diphenylpropanamide.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)-3-hydroxy-5-piperazin-1-ylpentan-2-yl]-3,3-diphenylpropanamide?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)-3-hydroxy-5-piperazin-1-ylpentan-2-yl]-3,3-diphenylpropanamide is O=C(CC(c1ccccc1)c1ccccc1)NC(Cc1ccc(Cl)c(Cl)c1)C(O)CCN1CCNCC1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)-3-hydroxy-5-piperazin-1-ylpentan-2-yl]-3,3-diphenylpropanamide?
The InChIKey is KGZRBCZQJWDKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N3O2/c31-26-12-11-22(19-27(26)32)20-28(29(36)13-16-35-17-14-33-15-18-35)34-30(37)21-25(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,19,25,28-29,33,36H,13-18,20-21H2,(H,34,37).
What are the key properties of N-[1-(3,4-dichlorophenyl)-3-hydroxy-5-piperazin-1-ylpentan-2-yl]-3,3-diphenylpropanamide?
N-[1-(3,4-dichlorophenyl)-3-hydroxy-5-piperazin-1-ylpentan-2-yl]-3,3-diphenylpropanamide has a molecular weight of 540.54 g/mol, XLogP of 4.90, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)-3-hydroxy-5-piperazin-1-ylpentan-2-yl]-3,3-diphenylpropanamide is sourced from PubChem (CID 59941373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).