3-[2,4-dichloro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-methyl-1-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

C18H15Cl2F4N7O2 — CID 171409592

IUPAC3-[2,4-dichloro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-methyl-1-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@@H](c1ncnn1-c1ncccn1)N(C)C(=O)Nc1cc(OC(F)(F)C(F)F)c(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2F4N7O2/c1-9(14-27-8-28-31(14)16-25-4-3-5-26-16)30(2)17(32)29-12-7-13(11(20)6-10(12)19)33-18(23,24)15(21)22/h3-9,15H,1-2H3,(H,29,32)/t9-/m0/s1
InChIKeyKBQIFVLYRLYYEP-VIFPVBQESA-N
MW508.26 g/mol
LogP4.83
Rot. Bonds7

About 3-[2,4-dichloro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-methyl-1-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

3-[2,4-dichloro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-methyl-1-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 171409592) has the molecular formula C18H15Cl2F4N7O2 and a molecular weight of 508.26 g/mol. Its IUPAC name is 3-[2,4-dichloro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-methyl-1-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name3-[2,4-dichloro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-methyl-1-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID171409592
Molecular FormulaC18H15Cl2F4N7O2
Molecular Weight508.26 g/mol
Exact Mass507.06
IUPAC Name3-[2,4-dichloro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-methyl-1-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@@H](c1ncnn1-c1ncccn1)N(C)C(=O)Nc1cc(OC(F)(F)C(F)F)c(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2F4N7O2/c1-9(14-27-8-28-31(14)16-25-4-3-5-26-16)30(2)17(32)29-12-7-13(11(20)6-10(12)19)33-18(23,24)15(21)22/h3-9,15H,1-2H3,(H,29,32)/t9-/m0/s1
InChIKeyKBQIFVLYRLYYEP-VIFPVBQESA-N
XLogP4.83
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.26
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221871
1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409240
1-(2,4-dichloro-5-prop-2-enoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222034
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-(2,5-dichloro-4-ethoxyphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409289
1-(5-chloro-2,4-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222135
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-(4-chloro-2-iodo-5-methoxyphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409487
1-(2-chloro-4,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409507
1-[2,4-dichloro-5-(oxolan-3-ylmethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409483
[3-chloro-5-[[methyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]carbamoyl]phenyl] trifluoromethanesulfonate
CID 169241875
methyl 4-chloro-2-fluoro-5-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoate
CID 174221931

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dichloro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-methyl-1-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 3-[2,4-dichloro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-methyl-1-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 171409592) is 3-[2,4-dichloro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-methyl-1-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 3-[2,4-dichloro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-methyl-1-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 3-[2,4-dichloro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-methyl-1-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is C[C@@H](c1ncnn1-c1ncccn1)N(C)C(=O)Nc1cc(OC(F)(F)C(F)F)c(Cl)cc1Cl.
What is the InChIKey of 3-[2,4-dichloro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-methyl-1-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is KBQIFVLYRLYYEP-VIFPVBQESA-N. The full InChI is InChI=1S/C18H15Cl2F4N7O2/c1-9(14-27-8-28-31(14)16-25-4-3-5-26-16)30(2)17(32)29-12-7-13(11(20)6-10(12)19)33-18(23,24)15(21)22/h3-9,15H,1-2H3,(H,29,32)/t9-/m0/s1.
What are the key properties of 3-[2,4-dichloro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-methyl-1-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
3-[2,4-dichloro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-methyl-1-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 508.26 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dichloro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-methyl-1-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 171409592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).