1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea

C13H8Cl2F6N4O3 — CID 130274728

IUPAC1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea
SMILESO=C(NCc1nc(C(F)(F)F)no1)Nc1c(Cl)cc([C@@H](O)C(F)(F)F)cc1Cl
InChIInChI=1S/C13H8Cl2F6N4O3/c14-5-1-4(9(26)12(16,17)18)2-6(15)8(5)24-11(27)22-3-7-23-10(25-28-7)13(19,20)21/h1-2,9,26H,3H2,(H2,22,24,27)/t9-/m1/s1
InChIKeyWOODAWPUPDATRC-SECBINFHSA-N
MW453.13 g/mol
LogP4.31
Rot. Bonds4

About 1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea

1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea (PubChem CID 130274728) has the molecular formula C13H8Cl2F6N4O3 and a molecular weight of 453.13 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea
PubChem CID130274728
Molecular FormulaC13H8Cl2F6N4O3
Molecular Weight453.13 g/mol
Exact Mass451.99
IUPAC Name1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea
SMILESO=C(NCc1nc(C(F)(F)F)no1)Nc1c(Cl)cc([C@@H](O)C(F)(F)F)cc1Cl
InChIInChI=1S/C13H8Cl2F6N4O3/c14-5-1-4(9(26)12(16,17)18)2-6(15)8(5)24-11(27)22-3-7-23-10(25-28-7)13(19,20)21/h1-2,9,26H,3H2,(H2,22,24,27)/t9-/m1/s1
InChIKeyWOODAWPUPDATRC-SECBINFHSA-N
XLogP4.31
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.13
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]urea
CID 130274712
1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 164640436
1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
CID 130290213
1-[2,6-dichloro-3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]urea
CID 130276609
N-methyl-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 56760730
1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 130274641
1-[2,6-dichloro-4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 130274811
[4-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl] N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 118249782
5-(4-chloro-2-fluorophenyl)-6-(2,2,2-trifluoroethoxy)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]pyridine-3-carboxamide
CID 56929372
1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 82007979
1-[2-chloro-6-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]urea
CID 146606615
5-(4-chlorophenyl)-2-methyl-6-(2,2,2-trifluoroethoxy)-N-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-dihydropyridine-3-carboxamide
CID 163550473

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The IUPAC name of 1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea (CID 130274728) is 1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea.
What is the SMILES notation for 1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The canonical SMILES for 1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea is O=C(NCc1nc(C(F)(F)F)no1)Nc1c(Cl)cc([C@@H](O)C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The InChIKey is WOODAWPUPDATRC-SECBINFHSA-N. The full InChI is InChI=1S/C13H8Cl2F6N4O3/c14-5-1-4(9(26)12(16,17)18)2-6(15)8(5)24-11(27)22-3-7-23-10(25-28-7)13(19,20)21/h1-2,9,26H,3H2,(H2,22,24,27)/t9-/m1/s1.
What are the key properties of 1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea has a molecular weight of 453.13 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea is sourced from PubChem (CID 130274728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).