N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-3,3-dimethylbutanamide

C28H26ClF3N4O3 — CID 23154920

IUPACN-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(ccn2-c2ccc(NC(=O)N(O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C28H26ClF3N4O3/c1-27(2,3)16-25(37)33-19-6-11-24-17(14-19)12-13-35(24)20-7-4-18(5-8-20)34-26(38)36(39)21-9-10-23(29)22(15-21)28(30,31)32/h4-15,39H,16H2,1-3H3,(H,33,37)(H,34,38)
InChIKeyJQGRNXRUFNKEJH-UHFFFAOYSA-N
MW558.99 g/mol
LogP8.11
Rot. Bonds5

About N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-3,3-dimethylbutanamide

N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-3,3-dimethylbutanamide (PubChem CID 23154920) has the molecular formula C28H26ClF3N4O3 and a molecular weight of 558.99 g/mol. Its IUPAC name is N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-3,3-dimethylbutanamide
PubChem CID23154920
Molecular FormulaC28H26ClF3N4O3
Molecular Weight558.99 g/mol
Exact Mass558.16
IUPAC NameN-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(ccn2-c2ccc(NC(=O)N(O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIInChI=1S/C28H26ClF3N4O3/c1-27(2,3)16-25(37)33-19-6-11-24-17(14-19)12-13-35(24)20-7-4-18(5-8-20)34-26(38)36(39)21-9-10-23(29)22(15-21)28(30,31)32/h4-15,39H,16H2,1-3H3,(H,33,37)(H,34,38)
InChIKeyJQGRNXRUFNKEJH-UHFFFAOYSA-N
XLogP8.11
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.99
LogP ≤ 58.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-3,3-dimethylbutanamide (CID 23154920) is N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc2c(ccn2-c2ccc(NC(=O)N(O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)c1.
What is the InChIKey of N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-3,3-dimethylbutanamide?
The InChIKey is JQGRNXRUFNKEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O3/c1-27(2,3)16-25(37)33-19-6-11-24-17(14-19)12-13-35(24)20-7-4-18(5-8-20)34-26(38)36(39)21-9-10-23(29)22(15-21)28(30,31)32/h4-15,39H,16H2,1-3H3,(H,33,37)(H,34,38).
What are the key properties of N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-3,3-dimethylbutanamide?
N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-3,3-dimethylbutanamide has a molecular weight of 558.99 g/mol, XLogP of 8.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[[4-chloro-3-(trifluoromethyl)phenyl]-hydroxycarbamoyl]amino]phenyl]indol-5-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 23154920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).