1-(2-hydroxy-2-methylpropyl)-1-propan-2-yl-3-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]urea

C16H23F3N2O2 — CID 97326275

IUPAC1-(2-hydroxy-2-methylpropyl)-1-propan-2-yl-3-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]urea
SMILESCC(C)N(CC(C)(C)O)C(=O)N[C@@H](C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H23F3N2O2/c1-9(2)21(8-16(4,5)23)15(22)20-10(3)11-6-12(17)14(19)13(18)7-11/h6-7,9-10,23H,8H2,1-5H3,(H,20,22)/t10-/m0/s1
InChIKeyJHNUWBSIGSJBOB-JTQLQIEISA-N
MW332.37 g/mol
LogP3.36
Rot. Bonds5

About 1-(2-hydroxy-2-methylpropyl)-1-propan-2-yl-3-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]urea

1-(2-hydroxy-2-methylpropyl)-1-propan-2-yl-3-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]urea (PubChem CID 97326275) has the molecular formula C16H23F3N2O2 and a molecular weight of 332.37 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methylpropyl)-1-propan-2-yl-3-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-methylpropyl)-1-propan-2-yl-3-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]urea
PubChem CID97326275
Molecular FormulaC16H23F3N2O2
Molecular Weight332.37 g/mol
Exact Mass332.17
IUPAC Name1-(2-hydroxy-2-methylpropyl)-1-propan-2-yl-3-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]urea
SMILESCC(C)N(CC(C)(C)O)C(=O)N[C@@H](C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H23F3N2O2/c1-9(2)21(8-16(4,5)23)15(22)20-10(3)11-6-12(17)14(19)13(18)7-11/h6-7,9-10,23H,8H2,1-5H3,(H,20,22)/t10-/m0/s1
InChIKeyJHNUWBSIGSJBOB-JTQLQIEISA-N
XLogP3.36
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24901492
N-(sec-butyl)-N'-(2-fluorobenzyl)urea
CID 2949724
1-Methyl-3,3-di(propan-2-yl)-1-[(2,3,5-trifluorophenyl)methyl]urea
CID 121446843
1-benzyl-3-[(1R)-1-(hydroxymethyl)propyl]urea
CID 32362858
1-Benzyl-3-[1-(2-fluorophenyl)ethyl]-1-methylurea
CID 45862206
N-cyclohexyl-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 45924410
N-cyclopentyl-2-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 45924501
[2-(3-fluorophenyl)pyrrolidinyl]-N-(methylethyl)carboxamide
CID 45924903
3-Cyclopentyl-1-[(4-fluorophenyl)methyl]-1-methylurea
CID 47128259
2-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 47238327
N-cyclopentyl-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 47322283
2-(3-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 47326397

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methylpropyl)-1-propan-2-yl-3-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]urea?
The IUPAC name of 1-(2-hydroxy-2-methylpropyl)-1-propan-2-yl-3-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]urea (CID 97326275) is 1-(2-hydroxy-2-methylpropyl)-1-propan-2-yl-3-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2-methylpropyl)-1-propan-2-yl-3-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]urea?
The canonical SMILES for 1-(2-hydroxy-2-methylpropyl)-1-propan-2-yl-3-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]urea is CC(C)N(CC(C)(C)O)C(=O)N[C@@H](C)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-(2-hydroxy-2-methylpropyl)-1-propan-2-yl-3-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]urea?
The InChIKey is JHNUWBSIGSJBOB-JTQLQIEISA-N. The full InChI is InChI=1S/C16H23F3N2O2/c1-9(2)21(8-16(4,5)23)15(22)20-10(3)11-6-12(17)14(19)13(18)7-11/h6-7,9-10,23H,8H2,1-5H3,(H,20,22)/t10-/m0/s1.
What are the key properties of 1-(2-hydroxy-2-methylpropyl)-1-propan-2-yl-3-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]urea?
1-(2-hydroxy-2-methylpropyl)-1-propan-2-yl-3-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]urea has a molecular weight of 332.37 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methylpropyl)-1-propan-2-yl-3-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]urea is sourced from PubChem (CID 97326275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).