1-[(1S,2R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-methoxyethyl)urea

C15H21F3N2O3 — CID 96530958

IUPAC1-[(1S,2R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-methoxyethyl)urea
SMILESCC[C@@H](NC(=O)NCCOC)[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H21F3N2O3/c1-3-12(20-14(22)19-8-9-23-2)13(21)10-4-6-11(7-5-10)15(16,17)18/h4-7,12-13,21H,3,8-9H2,1-2H3,(H2,19,20,22)/t12-,13+/m1/s1
InChIKeyUFNAAEZPGOIWIO-OLZOCXBDSA-N
MW334.34 g/mol
LogP2.46
Rot. Bonds7

About 1-[(1S,2R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-methoxyethyl)urea

1-[(1S,2R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-methoxyethyl)urea (PubChem CID 96530958) has the molecular formula C15H21F3N2O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 1-[(1S,2R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[(1S,2R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-methoxyethyl)urea
PubChem CID96530958
Molecular FormulaC15H21F3N2O3
Molecular Weight334.34 g/mol
Exact Mass334.15
IUPAC Name1-[(1S,2R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-methoxyethyl)urea
SMILESCC[C@@H](NC(=O)NCCOC)[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H21F3N2O3/c1-3-12(20-14(22)19-8-9-23-2)13(21)10-4-6-11(7-5-10)15(16,17)18/h4-7,12-13,21H,3,8-9H2,1-2H3,(H2,19,20,22)/t12-,13+/m1/s1
InChIKeyUFNAAEZPGOIWIO-OLZOCXBDSA-N
XLogP2.46
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyridine-4-carboxamide
CID 97237273
N-[(1S,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-1H-pyrrole-2-carboxamide
CID 97237297
N-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide
CID 75447518
1-(2-methoxyethyl)-3-pentan-3-ylurea
CID 108888239
N-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-1,7-naphthyridine-3-carboxamide
CID 166179220
1-benzhydryl-3-(2-methoxyethyl)urea
CID 108867401
4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 65091791
N-(2-methoxyethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 154762971
1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]urea
CID 111454652
1-(1-hydroxybutan-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 110890023
2-amino-1-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 43566144
1-[3-(cyclopropylmethoxy)propyl]-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 86994280

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[(1S,2R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-methoxyethyl)urea (CID 96530958) is 1-[(1S,2R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[(1S,2R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[(1S,2R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-methoxyethyl)urea is CC[C@@H](NC(=O)NCCOC)[C@@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(1S,2R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-methoxyethyl)urea?
The InChIKey is UFNAAEZPGOIWIO-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H21F3N2O3/c1-3-12(20-14(22)19-8-9-23-2)13(21)10-4-6-11(7-5-10)15(16,17)18/h4-7,12-13,21H,3,8-9H2,1-2H3,(H2,19,20,22)/t12-,13+/m1/s1.
What are the key properties of 1-[(1S,2R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-methoxyethyl)urea?
1-[(1S,2R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-methoxyethyl)urea has a molecular weight of 334.34 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 96530958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).