2-[(3-bromo-5-chlorophenyl)carbamoylamino]-4-fluoro-N-(3-hydroxypropyl)benzamide

C17H16BrClFN3O3 — CID 156854108

IUPAC2-[(3-bromo-5-chlorophenyl)carbamoylamino]-4-fluoro-N-(3-hydroxypropyl)benzamide
SMILESO=C(Nc1cc(Cl)cc(Br)c1)Nc1cc(F)ccc1C(=O)NCCCO
InChIInChI=1S/C17H16BrClFN3O3/c18-10-6-11(19)8-13(7-10)22-17(26)23-15-9-12(20)2-3-14(15)16(25)21-4-1-5-24/h2-3,6-9,24H,1,4-5H2,(H,21,25)(H2,22,23,26)
InChIKeyBKSRURZIMHCEMQ-UHFFFAOYSA-N
MW444.69 g/mol
LogP4.00
Rot. Bonds6

About 2-[(3-bromo-5-chlorophenyl)carbamoylamino]-4-fluoro-N-(3-hydroxypropyl)benzamide

2-[(3-bromo-5-chlorophenyl)carbamoylamino]-4-fluoro-N-(3-hydroxypropyl)benzamide (PubChem CID 156854108) has the molecular formula C17H16BrClFN3O3 and a molecular weight of 444.69 g/mol. Its IUPAC name is 2-[(3-bromo-5-chlorophenyl)carbamoylamino]-4-fluoro-N-(3-hydroxypropyl)benzamide.

Molecular Properties

Compound Name2-[(3-bromo-5-chlorophenyl)carbamoylamino]-4-fluoro-N-(3-hydroxypropyl)benzamide
PubChem CID156854108
Molecular FormulaC17H16BrClFN3O3
Molecular Weight444.69 g/mol
Exact Mass443.00
IUPAC Name2-[(3-bromo-5-chlorophenyl)carbamoylamino]-4-fluoro-N-(3-hydroxypropyl)benzamide
SMILESO=C(Nc1cc(Cl)cc(Br)c1)Nc1cc(F)ccc1C(=O)NCCCO
InChIInChI=1S/C17H16BrClFN3O3/c18-10-6-11(19)8-13(7-10)22-17(26)23-15-9-12(20)2-3-14(15)16(25)21-4-1-5-24/h2-3,6-9,24H,1,4-5H2,(H,21,25)(H2,22,23,26)
InChIKeyBKSRURZIMHCEMQ-UHFFFAOYSA-N
XLogP4.00
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.69
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(3,5-dichlorophenyl)carbamoylamino]-N-(3-hydroxypropyl)benzamide
CID 166747514
4-chloro-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-N-(3-hydroxypropyl)benzamide
CID 166747486
2-[(3,5-dibromophenyl)carbamoylamino]-4-fluoro-N-propylbenzamide
CID 156854112
2-[(3-bromo-5-chlorophenyl)carbamoylamino]-4-fluorobenzamide
CID 166747489
4-bromo-2-[(3,5-dibromophenyl)carbamoylamino]-N-(2-hydroxyethyl)benzamide
CID 156854234
4-chloro-2-[(3-fluorophenyl)carbamoylamino]-N-(2-hydroxyethyl)benzamide
CID 156854180
4-chloro-2-[(3,5-dibromophenyl)carbamoylamino]-N-propylbenzamide
CID 156854041
2-[(3-bromophenyl)carbamoylamino]-N-(3-hydroxypropyl)-4-(trifluoromethoxy)benzamide
CID 170692568
N-(2-aminoethyl)-4-chloro-2-[(3,5-difluorophenyl)carbamoylamino]benzamide
CID 156854312
N-(2-aminoethyl)-4-bromo-2-[(3,5-dibromophenyl)carbamoylamino]benzamide
CID 156854074
4-bromo-2-[(3,5-dibromophenyl)carbamoylamino]-N-propylbenzamide
CID 170692567
1-(3-bromo-5-chlorophenyl)-3-(3,5-dichlorophenyl)urea
CID 172725439

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-chlorophenyl)carbamoylamino]-4-fluoro-N-(3-hydroxypropyl)benzamide?
The IUPAC name of 2-[(3-bromo-5-chlorophenyl)carbamoylamino]-4-fluoro-N-(3-hydroxypropyl)benzamide (CID 156854108) is 2-[(3-bromo-5-chlorophenyl)carbamoylamino]-4-fluoro-N-(3-hydroxypropyl)benzamide.
What is the SMILES notation for 2-[(3-bromo-5-chlorophenyl)carbamoylamino]-4-fluoro-N-(3-hydroxypropyl)benzamide?
The canonical SMILES for 2-[(3-bromo-5-chlorophenyl)carbamoylamino]-4-fluoro-N-(3-hydroxypropyl)benzamide is O=C(Nc1cc(Cl)cc(Br)c1)Nc1cc(F)ccc1C(=O)NCCCO.
What is the InChIKey of 2-[(3-bromo-5-chlorophenyl)carbamoylamino]-4-fluoro-N-(3-hydroxypropyl)benzamide?
The InChIKey is BKSRURZIMHCEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClFN3O3/c18-10-6-11(19)8-13(7-10)22-17(26)23-15-9-12(20)2-3-14(15)16(25)21-4-1-5-24/h2-3,6-9,24H,1,4-5H2,(H,21,25)(H2,22,23,26).
What are the key properties of 2-[(3-bromo-5-chlorophenyl)carbamoylamino]-4-fluoro-N-(3-hydroxypropyl)benzamide?
2-[(3-bromo-5-chlorophenyl)carbamoylamino]-4-fluoro-N-(3-hydroxypropyl)benzamide has a molecular weight of 444.69 g/mol, XLogP of 4.00, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-chlorophenyl)carbamoylamino]-4-fluoro-N-(3-hydroxypropyl)benzamide is sourced from PubChem (CID 156854108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).