1-[(1S)-1-(2-fluorophenyl)ethyl]-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea

C16H20F4N2O — CID 51724727

IUPAC1-[(1S)-1-(2-fluorophenyl)ethyl]-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
SMILESC[C@H](NC(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1)c1ccccc1F
InChIInChI=1S/C16H20F4N2O/c1-10(13-7-2-3-8-14(13)17)21-15(23)22-12-6-4-5-11(9-12)16(18,19)20/h2-3,7-8,10-12H,4-6,9H2,1H3,(H2,21,22,23)/t10-,11-,12-/m0/s1
InChIKeyLMHGMIDPLUOYBX-SRVKXCTJSA-N
MW332.34 g/mol
LogP4.31
Rot. Bonds3

About 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea

1-[(1S)-1-(2-fluorophenyl)ethyl]-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 51724727) has the molecular formula C16H20F4N2O and a molecular weight of 332.34 g/mol. Its IUPAC name is 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(2-fluorophenyl)ethyl]-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
PubChem CID51724727
Molecular FormulaC16H20F4N2O
Molecular Weight332.34 g/mol
Exact Mass332.15
IUPAC Name1-[(1S)-1-(2-fluorophenyl)ethyl]-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
SMILESC[C@H](NC(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1)c1ccccc1F
InChIInChI=1S/C16H20F4N2O/c1-10(13-7-2-3-8-14(13)17)21-15(23)22-12-6-4-5-11(9-12)16(18,19)20/h2-3,7-8,10-12H,4-6,9H2,1H3,(H2,21,22,23)/t10-,11-,12-/m0/s1
InChIKeyLMHGMIDPLUOYBX-SRVKXCTJSA-N
XLogP4.31
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-fluorophenyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 32534093
2-phenoxy-N-[3-(trifluoromethyl)cyclohexyl]propanamide
CID 86920505
1-benzyl-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 32534298
benzyl N-[(2S)-1-oxo-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-yl]carbamate
CID 51887853
3-[1-(2-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066344
1-phenylmethoxy-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 36969496
1-[1-(2-fluorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 113219964
1-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 36974082
(2S)-2-methyl-N-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]butanamide
CID 100835824
N-(cyclohexylcarbamoyl)-2-[1-(2-fluorophenyl)ethylamino]acetamide
CID 18086112
N,N-dimethyl-2-[[(1-phenylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
CID 110038944
2-amino-N-[(1R)-1-(2-fluorophenyl)ethyl]cyclopentane-1-carboxamide
CID 81377637

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea (CID 51724727) is 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea is C[C@H](NC(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1)c1ccccc1F.
What is the InChIKey of 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is LMHGMIDPLUOYBX-SRVKXCTJSA-N. The full InChI is InChI=1S/C16H20F4N2O/c1-10(13-7-2-3-8-14(13)17)21-15(23)22-12-6-4-5-11(9-12)16(18,19)20/h2-3,7-8,10-12H,4-6,9H2,1H3,(H2,21,22,23)/t10-,11-,12-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea?
1-[(1S)-1-(2-fluorophenyl)ethyl]-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 332.34 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-fluorophenyl)ethyl]-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 51724727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).