1-[2-chloro-6-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]urea

C16H12ClF7N4O2 — CID 146606615

IUPAC1-[2-chloro-6-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]urea
SMILESCC(O)(c1cc(F)c(NC(=O)NCc2ncc(C(F)(F)F)cn2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C16H12ClF7N4O2/c1-14(30,16(22,23)24)7-2-9(17)12(10(18)3-7)28-13(29)27-6-11-25-4-8(5-26-11)15(19,20)21/h2-5,30H,6H2,1H3,(H2,27,28,29)
InChIKeyVFKDKOJPERFTPQ-UHFFFAOYSA-N
MW460.74 g/mol
LogP4.38
Rot. Bonds4

About 1-[2-chloro-6-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]urea

1-[2-chloro-6-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]urea (PubChem CID 146606615) has the molecular formula C16H12ClF7N4O2 and a molecular weight of 460.74 g/mol. Its IUPAC name is 1-[2-chloro-6-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-chloro-6-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]urea
PubChem CID146606615
Molecular FormulaC16H12ClF7N4O2
Molecular Weight460.74 g/mol
Exact Mass460.05
IUPAC Name1-[2-chloro-6-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]urea
SMILESCC(O)(c1cc(F)c(NC(=O)NCc2ncc(C(F)(F)F)cn2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C16H12ClF7N4O2/c1-14(30,16(22,23)24)7-2-9(17)12(10(18)3-7)28-13(29)27-6-11-25-4-8(5-26-11)15(19,20)21/h2-5,30H,6H2,1H3,(H2,27,28,29)
InChIKeyVFKDKOJPERFTPQ-UHFFFAOYSA-N
XLogP4.38
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.74
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-[2,6-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-[2,6-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-(1,1-difluoro-2-hydroxypropyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 130274811
1-[(1-benzylimidazol-2-yl)methyl]-3-[2,6-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 130274616
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
1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 2745367
N-[2,6-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 130275796
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-phenylurea
CID 2745366
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 143960305
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]urea?
The IUPAC name of 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) is 1-[2-chloro-6-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]urea.
What is the SMILES notation for 1-[2-chloro-6-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]urea?
The canonical SMILES for 1-[2-chloro-6-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]urea is CC(O)(c1cc(F)c(NC(=O)NCc2ncc(C(F)(F)F)cn2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 1-[2-chloro-6-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]urea?
The InChIKey is VFKDKOJPERFTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF7N4O2/c1-14(30,16(22,23)24)7-2-9(17)12(10(18)3-7)28-13(29)27-6-11-25-4-8(5-26-11)15(19,20)21/h2-5,30H,6H2,1H3,(H2,27,28,29).
What are the key properties of 1-[2-chloro-6-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]urea?
1-[2-chloro-6-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]urea has a molecular weight of 460.74 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]urea is sourced from PubChem (CID 146606615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).