1-[2,6-dichloro-4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]urea

C17H14Cl2F5N3O2 — CID 130274811

IUPAC1-[2,6-dichloro-4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]urea
SMILESCC(O)C(F)(F)c1cc(Cl)c(NC(=O)NCc2ccc(C(F)(F)F)cn2)c(Cl)c1
InChIInChI=1S/C17H14Cl2F5N3O2/c1-8(28)16(20,21)10-4-12(18)14(13(19)5-10)27-15(29)26-7-11-3-2-9(6-25-11)17(22,23)24/h2-6,8,28H,7H2,1H3,(H2,26,27,29)
InChIKeyQLKPAKBMQNHYIC-UHFFFAOYSA-N
MW458.21 g/mol
LogP5.20
Rot. Bonds5

About 1-[2,6-dichloro-4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]urea

1-[2,6-dichloro-4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]urea (PubChem CID 130274811) has the molecular formula C17H14Cl2F5N3O2 and a molecular weight of 458.21 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]urea
PubChem CID130274811
Molecular FormulaC17H14Cl2F5N3O2
Molecular Weight458.21 g/mol
Exact Mass457.04
IUPAC Name1-[2,6-dichloro-4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]urea
SMILESCC(O)C(F)(F)c1cc(Cl)c(NC(=O)NCc2ccc(C(F)(F)F)cn2)c(Cl)c1
InChIInChI=1S/C17H14Cl2F5N3O2/c1-8(28)16(20,21)10-4-12(18)14(13(19)5-10)27-15(29)26-7-11-3-2-9(6-25-11)17(22,23)24/h2-6,8,28H,7H2,1H3,(H2,26,27,29)
InChIKeyQLKPAKBMQNHYIC-UHFFFAOYSA-N
XLogP5.20
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.21
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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-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-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]urea
CID 130274712
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-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
CID 130274741
1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 2745367
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-phenylurea
CID 2745366
1-[4,6-dichloro-1-hydroxy-1-(trifluoromethyl)-2,3-dihydroinden-5-yl]-3-[(5-methyl-2-pyridinyl)methyl]urea
CID 138605759
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641
4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 12035528
N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]acetamide
CID 154512497
N'-(2-methylpropyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]propane-1,3-diamine
CID 114908451

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]urea?
The IUPAC name of 1-[2,6-dichloro-4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]urea (CID 130274811) is 1-[2,6-dichloro-4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[2,6-dichloro-4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]urea?
The canonical SMILES for 1-[2,6-dichloro-4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]urea is CC(O)C(F)(F)c1cc(Cl)c(NC(=O)NCc2ccc(C(F)(F)F)cn2)c(Cl)c1.
What is the InChIKey of 1-[2,6-dichloro-4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]urea?
The InChIKey is QLKPAKBMQNHYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F5N3O2/c1-8(28)16(20,21)10-4-12(18)14(13(19)5-10)27-15(29)26-7-11-3-2-9(6-25-11)17(22,23)24/h2-6,8,28H,7H2,1H3,(H2,26,27,29).
What are the key properties of 1-[2,6-dichloro-4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]urea?
1-[2,6-dichloro-4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]urea has a molecular weight of 458.21 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]urea is sourced from PubChem (CID 130274811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).