1-[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]urea

C14H17F5N2O2 — CID 99701536

IUPAC1-[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]urea
SMILESC[C@H](CO)[C@H](C)NC(=O)N[C@@H](c1c(F)cccc1F)C(F)(F)F
InChIInChI=1S/C14H17F5N2O2/c1-7(6-22)8(2)20-13(23)21-12(14(17,18)19)11-9(15)4-3-5-10(11)16/h3-5,7-8,12,22H,6H2,1-2H3,(H2,20,21,23)/t7-,8+,12+/m1/s1
InChIKeyMIPHRKWIWABNIF-LWINAJNOSA-N
MW340.29 g/mol
LogP2.88
Rot. Bonds5

About 1-[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]urea

1-[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]urea (PubChem CID 99701536) has the molecular formula C14H17F5N2O2 and a molecular weight of 340.29 g/mol. Its IUPAC name is 1-[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]urea
PubChem CID99701536
Molecular FormulaC14H17F5N2O2
Molecular Weight340.29 g/mol
Exact Mass340.12
IUPAC Name1-[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]urea
SMILESC[C@H](CO)[C@H](C)NC(=O)N[C@@H](c1c(F)cccc1F)C(F)(F)F
InChIInChI=1S/C14H17F5N2O2/c1-7(6-22)8(2)20-13(23)21-12(14(17,18)19)11-9(15)4-3-5-10(11)16/h3-5,7-8,12,22H,6H2,1-2H3,(H2,20,21,23)/t7-,8+,12+/m1/s1
InChIKeyMIPHRKWIWABNIF-LWINAJNOSA-N
XLogP2.88
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 86800350
2-(2,3-difluorophenyl)-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]acetamide
CID 97245023
1-[1-(2,4-difluorophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111453811
1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111454076
1-[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-(2-pyrazol-1-ylethyl)urea
CID 86800373
1-[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-pyridazin-3-ylurea
CID 97347081
2-[[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-N,N-dimethylacetamide
CID 75518644
2-[[(1R)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-N-(methylcarbamoyl)acetamide
CID 97346844
1-[3-(3-fluorophenyl)propyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111455422
1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111444613
1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111455721
1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111452639

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]urea?
The IUPAC name of 1-[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]urea (CID 99701536) is 1-[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]urea.
What is the SMILES notation for 1-[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]urea?
The canonical SMILES for 1-[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]urea is C[C@H](CO)[C@H](C)NC(=O)N[C@@H](c1c(F)cccc1F)C(F)(F)F.
What is the InChIKey of 1-[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]urea?
The InChIKey is MIPHRKWIWABNIF-LWINAJNOSA-N. The full InChI is InChI=1S/C14H17F5N2O2/c1-7(6-22)8(2)20-13(23)21-12(14(17,18)19)11-9(15)4-3-5-10(11)16/h3-5,7-8,12,22H,6H2,1-2H3,(H2,20,21,23)/t7-,8+,12+/m1/s1.
What are the key properties of 1-[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]urea?
1-[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]urea has a molecular weight of 340.29 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]urea is sourced from PubChem (CID 99701536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).