1-[2-bromo-4-fluoro-5-(trifluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

C16H12BrF4N7O2 — CID 171409273

IUPAC1-[2-bromo-4-fluoro-5-(trifluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@H](NC(=O)Nc1cc(OC(F)(F)F)c(F)cc1Br)c1ncnn1-c1ncccn1
InChIInChI=1S/C16H12BrF4N7O2/c1-8(13-24-7-25-28(13)14-22-3-2-4-23-14)26-15(29)27-11-6-12(30-16(19,20)21)10(18)5-9(11)17/h2-8H,1H3,(H2,26,27,29)/t8-/m0/s1
InChIKeyXTTCBBVBTSVYHD-QMMMGPOBSA-N
MW490.22 g/mol
LogP3.74
Rot. Bonds5

About 1-[2-bromo-4-fluoro-5-(trifluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

1-[2-bromo-4-fluoro-5-(trifluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 171409273) has the molecular formula C16H12BrF4N7O2 and a molecular weight of 490.22 g/mol. Its IUPAC name is 1-[2-bromo-4-fluoro-5-(trifluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-bromo-4-fluoro-5-(trifluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID171409273
Molecular FormulaC16H12BrF4N7O2
Molecular Weight490.22 g/mol
Exact Mass489.02
IUPAC Name1-[2-bromo-4-fluoro-5-(trifluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@H](NC(=O)Nc1cc(OC(F)(F)F)c(F)cc1Br)c1ncnn1-c1ncccn1
InChIInChI=1S/C16H12BrF4N7O2/c1-8(13-24-7-25-28(13)14-22-3-2-4-23-14)26-15(29)27-11-6-12(30-16(19,20)21)10(18)5-9(11)17/h2-8H,1H3,(H2,26,27,29)/t8-/m0/s1
InChIKeyXTTCBBVBTSVYHD-QMMMGPOBSA-N
XLogP3.74
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.22
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-bromo-4-fluoro-5-(trifluoromethoxy)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222002
1-(4-bromo-2,5-difluorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409462
1-[2,4-dibromo-5-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409290
1-(4-bromo-2-fluoro-5-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409261
1-[4-bromo-2-(difluoromethoxy)-5-fluorophenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409276
1-(4-bromo-2-chloro-5-fluorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409328
1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409599
1-(5-chloro-2-fluoro-4-methoxyphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409596
1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221871
1-(5-chloro-2-fluoro-4-methylphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221906
1-(5-bromo-2-chloro-4-methylphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222205
1-(4-bromo-2-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409395

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-fluoro-5-(trifluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[2-bromo-4-fluoro-5-(trifluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 171409273) is 1-[2-bromo-4-fluoro-5-(trifluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[2-bromo-4-fluoro-5-(trifluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[2-bromo-4-fluoro-5-(trifluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is C[C@H](NC(=O)Nc1cc(OC(F)(F)F)c(F)cc1Br)c1ncnn1-c1ncccn1.
What is the InChIKey of 1-[2-bromo-4-fluoro-5-(trifluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is XTTCBBVBTSVYHD-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H12BrF4N7O2/c1-8(13-24-7-25-28(13)14-22-3-2-4-23-14)26-15(29)27-11-6-12(30-16(19,20)21)10(18)5-9(11)17/h2-8H,1H3,(H2,26,27,29)/t8-/m0/s1.
What are the key properties of 1-[2-bromo-4-fluoro-5-(trifluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
1-[2-bromo-4-fluoro-5-(trifluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 490.22 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-fluoro-5-(trifluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 171409273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).