1-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-[4-(trifluoromethyl)phenyl]urea

C15H17F3N4O — CID 118535078

IUPAC1-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)c1ncc[nH]1
InChIInChI=1S/C15H17F3N4O/c1-9(2)12(13-19-7-8-20-13)22-14(23)21-11-5-3-10(4-6-11)15(16,17)18/h3-9,12H,1-2H3,(H,19,20)(H2,21,22,23)/t12-/m0/s1
InChIKeyTZHMDVMFTQYQJM-LBPRGKRZSA-N
MW326.32 g/mol
LogP3.95
Rot. Bonds4

About 1-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 118535078) has the molecular formula C15H17F3N4O and a molecular weight of 326.32 g/mol. Its IUPAC name is 1-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID118535078
Molecular FormulaC15H17F3N4O
Molecular Weight326.32 g/mol
Exact Mass326.14
IUPAC Name1-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)c1ncc[nH]1
InChIInChI=1S/C15H17F3N4O/c1-9(2)12(13-19-7-8-20-13)22-14(23)21-11-5-3-10(4-6-11)15(16,17)18/h3-9,12H,1-2H3,(H,19,20)(H2,21,22,23)/t12-/m0/s1
InChIKeyTZHMDVMFTQYQJM-LBPRGKRZSA-N
XLogP3.95
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51983515
(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
CID 71569670
1-(3-oxopentan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 64994242
1-[(1S)-1-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 52592652
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
(2S)-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26005525
1-[4-[4-[1-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146641873
methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate
CID 61315744
N-[4-(propan-2-ylcarbamoylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 38197953
N-[(1R)-1-(1H-imidazol-2-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 97132788
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 61181255
1-[(1R,2S)-2-amino-1,2-diphenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 57063171

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 118535078) is 1-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-[4-(trifluoromethyl)phenyl]urea is CC(C)[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)c1ncc[nH]1.
What is the InChIKey of 1-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is TZHMDVMFTQYQJM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17F3N4O/c1-9(2)12(13-19-7-8-20-13)22-14(23)21-11-5-3-10(4-6-11)15(16,17)18/h3-9,12H,1-2H3,(H,19,20)(H2,21,22,23)/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 326.32 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118535078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).