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

C18H15Cl2F6N3O3 — CID 130274741

IUPAC1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
SMILESC[C@](O)(c1cc(Cl)c(NC(=O)NCc2ccc(OCC(F)(F)F)nc2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C18H15Cl2F6N3O3/c1-16(31,18(24,25)26)10-4-11(19)14(12(20)5-10)29-15(30)28-7-9-2-3-13(27-6-9)32-8-17(21,22)23/h2-6,31H,7-8H2,1H3,(H2,28,29,30)/t16-/m0/s1
InChIKeyQNABACVHRBDGDL-INIZCTEOSA-N
MW506.23 g/mol
LogP5.42
Rot. Bonds6

About 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

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 (PubChem CID 130274741) has the molecular formula C18H15Cl2F6N3O3 and a molecular weight of 506.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
PubChem CID130274741
Molecular FormulaC18H15Cl2F6N3O3
Molecular Weight506.23 g/mol
Exact Mass505.04
IUPAC Name1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
SMILESC[C@](O)(c1cc(Cl)c(NC(=O)NCc2ccc(OCC(F)(F)F)nc2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C18H15Cl2F6N3O3/c1-16(31,18(24,25)26)10-4-11(19)14(12(20)5-10)29-15(30)28-7-9-2-3-13(27-6-9)32-8-17(21,22)23/h2-6,31H,7-8H2,1H3,(H2,28,29,30)/t16-/m0/s1
InChIKeyQNABACVHRBDGDL-INIZCTEOSA-N
XLogP5.42
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.23
LogP ≤ 55.42
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-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-[(6-ethoxy-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 155969626
1-[(1-benzylimidazol-2-yl)methyl]-3-[2,6-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 130274616
N-[2,6-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 130275796
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111132374
N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]spiro[2.4]heptane-2-carboxamide
CID 139007140
3,5-dimethyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazine-2-carboxamide
CID 174836820
2-methylpropan-2-amine;N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrazine-2-carboxamide
CID 171928236
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111183950
1-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 51096021

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-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@](O)(c1cc(Cl)c(NC(=O)NCc2ccc(OCC(F)(F)F)nc2)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-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea?
The InChIKey is QNABACVHRBDGDL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15Cl2F6N3O3/c1-16(31,18(24,25)26)10-4-11(19)14(12(20)5-10)29-15(30)28-7-9-2-3-13(27-6-9)32-8-17(21,22)23/h2-6,31H,7-8H2,1H3,(H2,28,29,30)/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-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea?
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 has a molecular weight of 506.23 g/mol, XLogP of 5.42, 6 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-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 130274741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).