N,N'-bis[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]hexanediamide

C32H26Cl2F2N4O4 — CID 43878146

IUPACN,N'-bis[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]hexanediamide
SMILESO=C(CCCCC(=O)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C32H26Cl2F2N4O4/c33-25-17-23(11-13-27(25)35)39-31(43)19-5-3-7-21(15-19)37-29(41)9-1-2-10-30(42)38-22-8-4-6-20(16-22)32(44)40-24-12-14-28(36)26(34)18-24/h3-8,11-18H,1-2,9-10H2,(H,37,41)(H,38,42)(H,39,43)(H,40,44)
InChIKeyOYCNPOKNOYFOGP-UHFFFAOYSA-N
MW639.49 g/mol
LogP7.91
Rot. Bonds11

About N,N'-bis[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]hexanediamide

N,N'-bis[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]hexanediamide (PubChem CID 43878146) has the molecular formula C32H26Cl2F2N4O4 and a molecular weight of 639.49 g/mol. Its IUPAC name is N,N'-bis[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]hexanediamide
PubChem CID43878146
Molecular FormulaC32H26Cl2F2N4O4
Molecular Weight639.49 g/mol
Exact Mass638.13
IUPAC NameN,N'-bis[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]hexanediamide
SMILESO=C(CCCCC(=O)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C32H26Cl2F2N4O4/c33-25-17-23(11-13-27(25)35)39-31(43)19-5-3-7-21(15-19)37-29(41)9-1-2-10-30(42)38-22-8-4-6-20(16-22)32(44)40-24-12-14-28(36)26(34)18-24/h3-8,11-18H,1-2,9-10H2,(H,37,41)(H,38,42)(H,39,43)(H,40,44)
InChIKeyOYCNPOKNOYFOGP-UHFFFAOYSA-N
XLogP7.91
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.49
LogP ≤ 57.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(butanoylamino)-N-(3-chloro-4-fluorophenyl)benzamide
CID 26166630
N-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide
CID 43878115
3-bromo-N-(3-chloro-4-fluorophenyl)benzamide
CID 789113
2-phenylethyl 4-[3-[(3-chloro-4-fluorophenyl)carbamoyl]anilino]-4-oxobutanoate
CID 26166741
3-[(4-tert-butylbenzoyl)amino]-N-(3-chloro-4-fluorophenyl)benzamide
CID 26166664
4-chloro-N-(3-chloro-4-fluorophenyl)butanamide
CID 3442191
4-amino-N-(3-chloro-4-fluorophenyl)butanamide
CID 22692197
N'-[3-[(3-fluorophenyl)carbamoyl]phenyl]hexanediamide
CID 86817394
N-(3-chloro-4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 26166587
5-[3-[(4-fluorophenyl)carbamoyl]anilino]-5-oxopentanoic acid
CID 26158966
1-N-(3-chloro-4-fluorophenyl)-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109057416
N-(3-chloro-4-fluorophenyl)-3-(3-methylbutanoylcarbamothioylamino)benzamide
CID 26167306

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]hexanediamide?
The IUPAC name of N,N'-bis[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]hexanediamide (CID 43878146) is N,N'-bis[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]hexanediamide.
What is the SMILES notation for N,N'-bis[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]hexanediamide?
The canonical SMILES for N,N'-bis[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]hexanediamide is O=C(CCCCC(=O)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of N,N'-bis[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]hexanediamide?
The InChIKey is OYCNPOKNOYFOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26Cl2F2N4O4/c33-25-17-23(11-13-27(25)35)39-31(43)19-5-3-7-21(15-19)37-29(41)9-1-2-10-30(42)38-22-8-4-6-20(16-22)32(44)40-24-12-14-28(36)26(34)18-24/h3-8,11-18H,1-2,9-10H2,(H,37,41)(H,38,42)(H,39,43)(H,40,44).
What are the key properties of N,N'-bis[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]hexanediamide?
N,N'-bis[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]hexanediamide has a molecular weight of 639.49 g/mol, XLogP of 7.91, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]hexanediamide is sourced from PubChem (CID 43878146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).