1-[3-fluoro-4-[(3-fluoro-4-methylphenyl)carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide

C28H35F2N5O5 — CID 175485168

IUPAC1-[3-fluoro-4-[(3-fluoro-4-methylphenyl)carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)Nc2ccc(C(=O)N3CCCC(C(=O)NCCCCCCC(=O)NO)C3)cc2F)cc1F
InChIInChI=1S/C28H35F2N5O5/c1-18-9-11-21(16-22(18)29)32-28(39)33-24-12-10-19(15-23(24)30)27(38)35-14-6-7-20(17-35)26(37)31-13-5-3-2-4-8-25(36)34-40/h9-12,15-16,20,40H,2-8,13-14,17H2,1H3,(H,31,37)(H,34,36)(H2,32,33,39)
InChIKeyGTHFPIDQFVLOOY-UHFFFAOYSA-N
MW559.61 g/mol
LogP4.34
Rot. Bonds11

About 1-[3-fluoro-4-[(3-fluoro-4-methylphenyl)carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide

1-[3-fluoro-4-[(3-fluoro-4-methylphenyl)carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide (PubChem CID 175485168) has the molecular formula C28H35F2N5O5 and a molecular weight of 559.61 g/mol. Its IUPAC name is 1-[3-fluoro-4-[(3-fluoro-4-methylphenyl)carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-4-[(3-fluoro-4-methylphenyl)carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide
PubChem CID175485168
Molecular FormulaC28H35F2N5O5
Molecular Weight559.61 g/mol
Exact Mass559.26
IUPAC Name1-[3-fluoro-4-[(3-fluoro-4-methylphenyl)carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)Nc2ccc(C(=O)N3CCCC(C(=O)NCCCCCCC(=O)NO)C3)cc2F)cc1F
InChIInChI=1S/C28H35F2N5O5/c1-18-9-11-21(16-22(18)29)32-28(39)33-24-12-10-19(15-23(24)30)27(38)35-14-6-7-20(17-35)26(37)31-13-5-3-2-4-8-25(36)34-40/h9-12,15-16,20,40H,2-8,13-14,17H2,1H3,(H,31,37)(H,34,36)(H2,32,33,39)
InChIKeyGTHFPIDQFVLOOY-UHFFFAOYSA-N
XLogP4.34
TPSA139.87 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.61
LogP ≤ 54.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

1-[3-fluoro-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide
CID 175485200
(3S)-1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoyl]-N-[3-(hydroxyamino)-3-oxopropyl]piperidine-3-carboxamide
CID 177382199
N-(2-aminoethyl)-1-(4-fluoro-3-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119481326
N-(2-aminoethyl)-1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxamide
CID 119385141
N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119481696
N-(2-aminoethyl)-1-(3-chloro-4-methylbenzoyl)piperidine-3-carboxamide
CID 119480976
(3S)-1-[[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorophenyl]methyl]-N-[5-(hydroxyamino)-5-oxopentyl]piperidine-3-carboxamide
CID 175948810
N-[3-(4-bromoanilino)-3-oxopropyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 55951069
N-(2-aminoethyl)-1-(3-chloro-4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119480975
N-butyl-1-[4-(2-methylpropanoylamino)benzoyl]piperidine-3-carboxamide
CID 46384493
1-(4-fluorobenzoyl)-N-[4-(4-fluorophenoxy)butyl]piperidine-3-carboxamide
CID 55461620
N-benzyl-1-(3-fluoro-4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 154842062

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[(3-fluoro-4-methylphenyl)carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-fluoro-4-[(3-fluoro-4-methylphenyl)carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide (CID 175485168) is 1-[3-fluoro-4-[(3-fluoro-4-methylphenyl)carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-fluoro-4-[(3-fluoro-4-methylphenyl)carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-fluoro-4-[(3-fluoro-4-methylphenyl)carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide is Cc1ccc(NC(=O)Nc2ccc(C(=O)N3CCCC(C(=O)NCCCCCCC(=O)NO)C3)cc2F)cc1F.
What is the InChIKey of 1-[3-fluoro-4-[(3-fluoro-4-methylphenyl)carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide?
The InChIKey is GTHFPIDQFVLOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N5O5/c1-18-9-11-21(16-22(18)29)32-28(39)33-24-12-10-19(15-23(24)30)27(38)35-14-6-7-20(17-35)26(37)31-13-5-3-2-4-8-25(36)34-40/h9-12,15-16,20,40H,2-8,13-14,17H2,1H3,(H,31,37)(H,34,36)(H2,32,33,39).
What are the key properties of 1-[3-fluoro-4-[(3-fluoro-4-methylphenyl)carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide?
1-[3-fluoro-4-[(3-fluoro-4-methylphenyl)carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide has a molecular weight of 559.61 g/mol, XLogP of 4.34, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[(3-fluoro-4-methylphenyl)carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide is sourced from PubChem (CID 175485168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).