1-methyl-3-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]urea

C15H19F3N2O2 — CID 97338158

IUPAC1-methyl-3-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]urea
SMILESC[C@@H](NC(=O)N(C)Cc1cc(F)c(F)c(F)c1)[C@@H]1CCOC1
InChIInChI=1S/C15H19F3N2O2/c1-9(11-3-4-22-8-11)19-15(21)20(2)7-10-5-12(16)14(18)13(17)6-10/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,19,21)/t9-,11-/m1/s1
InChIKeyPGDUYXKRWROIEW-MWLCHTKSSA-N
MW316.32 g/mol
LogP2.67
Rot. Bonds4

About 1-methyl-3-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]urea

1-methyl-3-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]urea (PubChem CID 97338158) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is 1-methyl-3-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]urea
PubChem CID97338158
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Name1-methyl-3-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]urea
SMILESC[C@@H](NC(=O)N(C)Cc1cc(F)c(F)c(F)c1)[C@@H]1CCOC1
InChIInChI=1S/C15H19F3N2O2/c1-9(11-3-4-22-8-11)19-15(21)20(2)7-10-5-12(16)14(18)13(17)6-10/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,19,21)/t9-,11-/m1/s1
InChIKeyPGDUYXKRWROIEW-MWLCHTKSSA-N
XLogP2.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(4-methylsulfanylbutan-2-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea
CID 75446620
1-(2-hydroxyethyl)-1-[(4-methylphenyl)methyl]-3-[1-(oxolan-3-yl)ethyl]urea
CID 84600682
5-chloro-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113241572
2-fluoro-6-hydroxy-N-[(1S)-1-[(3R)-oxolan-3-yl]ethyl]benzamide
CID 99614822
2-(2-bromo-5-chlorophenyl)-N-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]acetamide
CID 129380773
(2S)-2-amino-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]propanamide
CID 99705263
2-amino-N-[1-(oxolan-3-yl)ethyl]acetamide
CID 115734721
3-fluoro-2-(methylamino)-N-[1-(oxolan-3-yl)ethyl]pyridine-4-carboxamide
CID 105387635
2-bromo-6-fluoro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113342855
1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[1-(oxan-4-yl)ethyl]urea
CID 110012762
2-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide
CID 122135677
2-fluoro-3-methyl-5-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 103297619

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]urea?
The IUPAC name of 1-methyl-3-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]urea (CID 97338158) is 1-methyl-3-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]urea.
What is the SMILES notation for 1-methyl-3-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]urea?
The canonical SMILES for 1-methyl-3-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]urea is C[C@@H](NC(=O)N(C)Cc1cc(F)c(F)c(F)c1)[C@@H]1CCOC1.
What is the InChIKey of 1-methyl-3-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]urea?
The InChIKey is PGDUYXKRWROIEW-MWLCHTKSSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-9(11-3-4-22-8-11)19-15(21)20(2)7-10-5-12(16)14(18)13(17)6-10/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,19,21)/t9-,11-/m1/s1.
What are the key properties of 1-methyl-3-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]urea?
1-methyl-3-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]urea has a molecular weight of 316.32 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]-1-[(3,4,5-trifluorophenyl)methyl]urea is sourced from PubChem (CID 97338158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).