1-[1-(3-bromophenyl)ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea

C17H18BrF3N4O — CID 55909192

IUPAC1-[1-(3-bromophenyl)ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea
SMILESCC(NC(=O)NCCNc1ncccc1C(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C17H18BrF3N4O/c1-11(12-4-2-5-13(18)10-12)25-16(26)24-9-8-23-15-14(17(19,20)21)6-3-7-22-15/h2-7,10-11H,8-9H2,1H3,(H,22,23)(H2,24,25,26)
InChIKeyIGLFCGILSYDYDE-UHFFFAOYSA-N
MW431.26 g/mol
LogP4.34
Rot. Bonds6

About 1-[1-(3-bromophenyl)ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea

1-[1-(3-bromophenyl)ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea (PubChem CID 55909192) has the molecular formula C17H18BrF3N4O and a molecular weight of 431.26 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea
PubChem CID55909192
Molecular FormulaC17H18BrF3N4O
Molecular Weight431.26 g/mol
Exact Mass430.06
IUPAC Name1-[1-(3-bromophenyl)ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea
SMILESCC(NC(=O)NCCNc1ncccc1C(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C17H18BrF3N4O/c1-11(12-4-2-5-13(18)10-12)25-16(26)24-9-8-23-15-14(17(19,20)21)6-3-7-22-15/h2-7,10-11H,8-9H2,1H3,(H,22,23)(H2,24,25,26)
InChIKeyIGLFCGILSYDYDE-UHFFFAOYSA-N
XLogP4.34
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.26
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid
CID 54967412
3-[1-(3-bromophenyl)ethylamino]-N-tert-butylpropanamide
CID 115605352
2,2,2-trifluoroethyl N-[1-(3-bromophenyl)ethyl]carbamate
CID 65168603
1-butan-2-yl-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 110944156
2-(3-methoxyphenoxy)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide
CID 87036570
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea
CID 55910993
N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 81376338
N-[(1R)-1-(3-bromophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 81376466
N-[1-(3-bromophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60842363
(2R)-2-chloro-N-[2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]ethyl]propanamide
CID 95150741
N'-(4,6-dimethylpyrimidin-2-yl)-N-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
CID 75409343
3-amino-N-[1-(3-bromophenyl)ethyl]-3-methylbutanamide
CID 64686188

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea?
The IUPAC name of 1-[1-(3-bromophenyl)ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea (CID 55909192) is 1-[1-(3-bromophenyl)ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea.
What is the SMILES notation for 1-[1-(3-bromophenyl)ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea?
The canonical SMILES for 1-[1-(3-bromophenyl)ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea is CC(NC(=O)NCCNc1ncccc1C(F)(F)F)c1cccc(Br)c1.
What is the InChIKey of 1-[1-(3-bromophenyl)ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea?
The InChIKey is IGLFCGILSYDYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF3N4O/c1-11(12-4-2-5-13(18)10-12)25-16(26)24-9-8-23-15-14(17(19,20)21)6-3-7-22-15/h2-7,10-11H,8-9H2,1H3,(H,22,23)(H2,24,25,26).
What are the key properties of 1-[1-(3-bromophenyl)ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea?
1-[1-(3-bromophenyl)ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea has a molecular weight of 431.26 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea is sourced from PubChem (CID 55909192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).