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

C14H9Cl2F6N3O2S — CID 130274712

IUPAC1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]urea
SMILESO=C(NCc1cnc(C(F)(F)F)s1)Nc1c(Cl)cc([C@@H](O)C(F)(F)F)cc1Cl
InChIInChI=1S/C14H9Cl2F6N3O2S/c15-7-1-5(10(26)13(17,18)19)2-8(16)9(7)25-12(27)24-4-6-3-23-11(28-6)14(20,21)22/h1-3,10,26H,4H2,(H2,24,25,27)/t10-/m1/s1
InChIKeyFYKIECZTVKTYET-SNVBAGLBSA-N
MW468.21 g/mol
LogP5.39
Rot. Bonds4

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

1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]urea (PubChem CID 130274712) has the molecular formula C14H9Cl2F6N3O2S and a molecular weight of 468.21 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]urea
PubChem CID130274712
Molecular FormulaC14H9Cl2F6N3O2S
Molecular Weight468.21 g/mol
Exact Mass466.97
IUPAC Name1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]urea
SMILESO=C(NCc1cnc(C(F)(F)F)s1)Nc1c(Cl)cc([C@@H](O)C(F)(F)F)cc1Cl
InChIInChI=1S/C14H9Cl2F6N3O2S/c15-7-1-5(10(26)13(17,18)19)2-8(16)9(7)25-12(27)24-4-6-3-23-11(28-6)14(20,21)22/h1-3,10,26H,4H2,(H2,24,25,27)/t10-/m1/s1
InChIKeyFYKIECZTVKTYET-SNVBAGLBSA-N
XLogP5.39
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.21
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-[2,6-dichloro-4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 130274811
N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 112639666
1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
CID 130274741
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
3,5-dichloro-4-(1,3-thiazol-2-ylmethylcarbamoylamino)benzoic acid
CID 82811622
3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propanoic acid
CID 106784034
5-(chloromethyl)-2-(trifluoromethyl)-1,3-thiazole
CID 15171128
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-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 130274641
1-[(1-benzylimidazol-2-yl)methyl]-3-[2,6-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 130274616
2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]acetaldehyde
CID 106784054

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]urea?
The IUPAC name of 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) is 1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]urea.
What is the SMILES notation for 1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]urea?
The canonical SMILES for 1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]urea is O=C(NCc1cnc(C(F)(F)F)s1)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-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]urea?
The InChIKey is FYKIECZTVKTYET-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H9Cl2F6N3O2S/c15-7-1-5(10(26)13(17,18)19)2-8(16)9(7)25-12(27)24-4-6-3-23-11(28-6)14(20,21)22/h1-3,10,26H,4H2,(H2,24,25,27)/t10-/m1/s1.
What are the key properties of 1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]urea?
1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]urea has a molecular weight of 468.21 g/mol, XLogP of 5.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 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-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]urea is sourced from PubChem (CID 130274712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).