N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N'-hydroxyhexanediamide

C20H20ClF3N4O4 — CID 166633079

IUPACN-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N'-hydroxyhexanediamide
SMILESO=C(CCCCC(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)NO
InChIInChI=1S/C20H20ClF3N4O4/c21-16-10-9-14(11-15(16)20(22,23)24)27-19(31)26-13-7-5-12(6-8-13)25-17(29)3-1-2-4-18(30)28-32/h5-11,32H,1-4H2,(H,25,29)(H,28,30)(H2,26,27,31)
InChIKeyRMNJLLGRLDFYJM-UHFFFAOYSA-N
MW472.85 g/mol
LogP5.01
Rot. Bonds8

About N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N'-hydroxyhexanediamide

N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N'-hydroxyhexanediamide (PubChem CID 166633079) has the molecular formula C20H20ClF3N4O4 and a molecular weight of 472.85 g/mol. Its IUPAC name is N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N'-hydroxyhexanediamide.

Molecular Properties

Compound NameN-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N'-hydroxyhexanediamide
PubChem CID166633079
Molecular FormulaC20H20ClF3N4O4
Molecular Weight472.85 g/mol
Exact Mass472.11
IUPAC NameN-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N'-hydroxyhexanediamide
SMILESO=C(CCCCC(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)NO
InChIInChI=1S/C20H20ClF3N4O4/c21-16-10-9-14(11-15(16)20(22,23)24)27-19(31)26-13-7-5-12(6-8-13)25-17(29)3-1-2-4-18(30)28-32/h5-11,32H,1-4H2,(H,25,29)(H,28,30)(H2,26,27,31)
InChIKeyRMNJLLGRLDFYJM-UHFFFAOYSA-N
XLogP5.01
TPSA119.56 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.85
LogP ≤ 55.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea
CID 71038616
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpropanamide
CID 90676450
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79017846
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanopropanamide
CID 94285475
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide
CID 2219815
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328
N-[4-chloro-3-(trifluoromethyl)phenyl]hex-4-ynamide
CID 2287537
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 43132915

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N'-hydroxyhexanediamide?
The IUPAC name of N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N'-hydroxyhexanediamide (CID 166633079) is N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N'-hydroxyhexanediamide.
What is the SMILES notation for N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N'-hydroxyhexanediamide?
The canonical SMILES for N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N'-hydroxyhexanediamide is O=C(CCCCC(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)NO.
What is the InChIKey of N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N'-hydroxyhexanediamide?
The InChIKey is RMNJLLGRLDFYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O4/c21-16-10-9-14(11-15(16)20(22,23)24)27-19(31)26-13-7-5-12(6-8-13)25-17(29)3-1-2-4-18(30)28-32/h5-11,32H,1-4H2,(H,25,29)(H,28,30)(H2,26,27,31).
What are the key properties of N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N'-hydroxyhexanediamide?
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N'-hydroxyhexanediamide has a molecular weight of 472.85 g/mol, XLogP of 5.01, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N'-hydroxyhexanediamide is sourced from PubChem (CID 166633079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).