2-[(3-bromophenyl)carbamoylamino]-N-(3-hydroxypropyl)-4-(trifluoromethoxy)benzamide

C18H17BrF3N3O4 — CID 170692568

IUPAC2-[(3-bromophenyl)carbamoylamino]-N-(3-hydroxypropyl)-4-(trifluoromethoxy)benzamide
SMILESO=C(Nc1cccc(Br)c1)Nc1cc(OC(F)(F)F)ccc1C(=O)NCCCO
InChIInChI=1S/C18H17BrF3N3O4/c19-11-3-1-4-12(9-11)24-17(28)25-15-10-13(29-18(20,21)22)5-6-14(15)16(27)23-7-2-8-26/h1,3-6,9-10,26H,2,7-8H2,(H,23,27)(H2,24,25,28)
InChIKeyASBLURBQWYWIFV-UHFFFAOYSA-N
MW476.25 g/mol
LogP4.10
Rot. Bonds7

About 2-[(3-bromophenyl)carbamoylamino]-N-(3-hydroxypropyl)-4-(trifluoromethoxy)benzamide

2-[(3-bromophenyl)carbamoylamino]-N-(3-hydroxypropyl)-4-(trifluoromethoxy)benzamide (PubChem CID 170692568) has the molecular formula C18H17BrF3N3O4 and a molecular weight of 476.25 g/mol. Its IUPAC name is 2-[(3-bromophenyl)carbamoylamino]-N-(3-hydroxypropyl)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)carbamoylamino]-N-(3-hydroxypropyl)-4-(trifluoromethoxy)benzamide
PubChem CID170692568
Molecular FormulaC18H17BrF3N3O4
Molecular Weight476.25 g/mol
Exact Mass475.04
IUPAC Name2-[(3-bromophenyl)carbamoylamino]-N-(3-hydroxypropyl)-4-(trifluoromethoxy)benzamide
SMILESO=C(Nc1cccc(Br)c1)Nc1cc(OC(F)(F)F)ccc1C(=O)NCCCO
InChIInChI=1S/C18H17BrF3N3O4/c19-11-3-1-4-12(9-11)24-17(28)25-15-10-13(29-18(20,21)22)5-6-14(15)16(27)23-7-2-8-26/h1,3-6,9-10,26H,2,7-8H2,(H,23,27)(H2,24,25,28)
InChIKeyASBLURBQWYWIFV-UHFFFAOYSA-N
XLogP4.10
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.25
LogP ≤ 54.10
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

2-[(3,5-dibromophenyl)carbamoylamino]-N-ethyl-4-(trifluoromethoxy)benzamide
CID 156854258
4-bromo-2-[(3,5-dichlorophenyl)carbamoylamino]-N-(3-hydroxypropyl)benzamide
CID 166747514
2-[(3-bromo-5-chlorophenyl)carbamoylamino]-4-fluoro-N-(3-hydroxypropyl)benzamide
CID 156854108
2-[(3-fluorophenyl)carbamoylamino]-4-(trifluoromethoxy)benzamide
CID 156854184
4-bromo-2-[(3,5-dibromophenyl)carbamoylamino]-N-(2-hydroxyethyl)benzamide
CID 156854234
1-(3,5-dichlorophenyl)-3-[2-(hydrazinecarbonyl)-5-(trifluoromethoxy)phenyl]urea
CID 166747484
N'-(3-bromophenyl)-N-(3-hydroxypropyl)oxamide
CID 568365
N-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 30448942
4-chloro-2-[(3-fluorophenyl)carbamoylamino]-N-(2-hydroxyethyl)benzamide
CID 156854180
N-(2-aminoethyl)-4-bromo-2-[(3,5-dibromophenyl)carbamoylamino]benzamide
CID 156854074
4-bromo-2-[(3,5-dibromophenyl)carbamoylamino]-N-propylbenzamide
CID 170692567
2-fluoro-N-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propyl]benzamide
CID 47987463

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)carbamoylamino]-N-(3-hydroxypropyl)-4-(trifluoromethoxy)benzamide?
The IUPAC name of 2-[(3-bromophenyl)carbamoylamino]-N-(3-hydroxypropyl)-4-(trifluoromethoxy)benzamide (CID 170692568) is 2-[(3-bromophenyl)carbamoylamino]-N-(3-hydroxypropyl)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-[(3-bromophenyl)carbamoylamino]-N-(3-hydroxypropyl)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-[(3-bromophenyl)carbamoylamino]-N-(3-hydroxypropyl)-4-(trifluoromethoxy)benzamide is O=C(Nc1cccc(Br)c1)Nc1cc(OC(F)(F)F)ccc1C(=O)NCCCO.
What is the InChIKey of 2-[(3-bromophenyl)carbamoylamino]-N-(3-hydroxypropyl)-4-(trifluoromethoxy)benzamide?
The InChIKey is ASBLURBQWYWIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3N3O4/c19-11-3-1-4-12(9-11)24-17(28)25-15-10-13(29-18(20,21)22)5-6-14(15)16(27)23-7-2-8-26/h1,3-6,9-10,26H,2,7-8H2,(H,23,27)(H2,24,25,28).
What are the key properties of 2-[(3-bromophenyl)carbamoylamino]-N-(3-hydroxypropyl)-4-(trifluoromethoxy)benzamide?
2-[(3-bromophenyl)carbamoylamino]-N-(3-hydroxypropyl)-4-(trifluoromethoxy)benzamide has a molecular weight of 476.25 g/mol, XLogP of 4.10, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)carbamoylamino]-N-(3-hydroxypropyl)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 170692568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).