1-benzyl-1-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea

C21H20F3N3O2S — CID 97352620

IUPAC1-benzyl-1-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
SMILESCc1csc(NC(=O)N(Cc2ccccc2)C[C@H](O)c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C21H20F3N3O2S/c1-14-13-30-19(25-14)26-20(29)27(11-15-7-3-2-4-8-15)12-18(28)16-9-5-6-10-17(16)21(22,23)24/h2-10,13,18,28H,11-12H2,1H3,(H,25,26,29)/t18-/m0/s1
InChIKeyLHLLIDJKLYEJET-SFHVURJKSA-N
MW435.47 g/mol
LogP5.24
Rot. Bonds6

About 1-benzyl-1-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea

1-benzyl-1-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea (PubChem CID 97352620) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is 1-benzyl-1-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-benzyl-1-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
PubChem CID97352620
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Name1-benzyl-1-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
SMILESCc1csc(NC(=O)N(Cc2ccccc2)C[C@H](O)c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C21H20F3N3O2S/c1-14-13-30-19(25-14)26-20(29)27(11-15-7-3-2-4-8-15)12-18(28)16-9-5-6-10-17(16)21(22,23)24/h2-10,13,18,28H,11-12H2,1H3,(H,25,26,29)/t18-/m0/s1
InChIKeyLHLLIDJKLYEJET-SFHVURJKSA-N
XLogP5.24
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 166414412
1-ethyl-1-[(3-fluorophenyl)methyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 47194248
1-benzyl-1-(2,2-difluoroethyl)-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 75379982
4-N-(4-methyl-1,3-thiazol-2-yl)-1-N-[2-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 145489343
(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 94425338
3-[[benzyl(methyl)carbamoyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 60577555
(2R)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid
CID 104902316
N-[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-methylthiophene-2-carboxamide
CID 51094275
N-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-2-propyl-1,3-thiazole-4-carboxamide
CID 97136781
N-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 2428943
1-(4-methyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)urea
CID 47194043
2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl-propylamino]acetic acid
CID 61196097

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-benzyl-1-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea (CID 97352620) is 1-benzyl-1-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-benzyl-1-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-benzyl-1-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea is Cc1csc(NC(=O)N(Cc2ccccc2)C[C@H](O)c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 1-benzyl-1-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The InChIKey is LHLLIDJKLYEJET-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c1-14-13-30-19(25-14)26-20(29)27(11-15-7-3-2-4-8-15)12-18(28)16-9-5-6-10-17(16)21(22,23)24/h2-10,13,18,28H,11-12H2,1H3,(H,25,26,29)/t18-/m0/s1.
What are the key properties of 1-benzyl-1-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
1-benzyl-1-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea has a molecular weight of 435.47 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]-3-(4-methyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 97352620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).