1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea

C18H14Cl2F6N2O2 — CID 130274641

IUPAC1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESC[C@](O)(c1cc(Cl)c(NC(=O)NCc2ccc(C(F)(F)F)cc2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C18H14Cl2F6N2O2/c1-16(30,18(24,25)26)11-6-12(19)14(13(20)7-11)28-15(29)27-8-9-2-4-10(5-3-9)17(21,22)23/h2-7,30H,8H2,1H3,(H2,27,28,29)/t16-/m0/s1
InChIKeyRPXXOHIXAVSNTB-INIZCTEOSA-N
MW475.22 g/mol
LogP6.10
Rot. Bonds4

About 1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea

1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 130274641) has the molecular formula C18H14Cl2F6N2O2 and a molecular weight of 475.22 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID130274641
Molecular FormulaC18H14Cl2F6N2O2
Molecular Weight475.22 g/mol
Exact Mass474.03
IUPAC Name1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESC[C@](O)(c1cc(Cl)c(NC(=O)NCc2ccc(C(F)(F)F)cc2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C18H14Cl2F6N2O2/c1-16(30,18(24,25)26)11-6-12(19)14(13(20)7-11)28-15(29)27-8-9-2-4-10(5-3-9)17(21,22)23/h2-7,30H,8H2,1H3,(H2,27,28,29)/t16-/m0/s1
InChIKeyRPXXOHIXAVSNTB-INIZCTEOSA-N
XLogP6.10
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.22
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2,6-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 130275796
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
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-[(1-benzylimidazol-2-yl)methyl]-3-[2,6-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 130274616
[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid
CID 170166362
dimethyl 5-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzene-1,3-dicarboxylate
CID 3282636
1-(2,6-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]urea
CID 3407219
1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3822404
1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3667887
1-[2,6-dichloro-4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 130274811
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 130274641) is 1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea is C[C@](O)(c1cc(Cl)c(NC(=O)NCc2ccc(C(F)(F)F)cc2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is RPXXOHIXAVSNTB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14Cl2F6N2O2/c1-16(30,18(24,25)26)11-6-12(19)14(13(20)7-11)28-15(29)27-8-9-2-4-10(5-3-9)17(21,22)23/h2-7,30H,8H2,1H3,(H2,27,28,29)/t16-/m0/s1.
What are the key properties of 1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 475.22 g/mol, XLogP of 6.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 130274641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).