1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-[2-(trifluoromethyl)phenyl]urea

C20H21F3N2O3 — CID 10250023

IUPAC1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC1(C)OC[C@H](NC(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccccc2)O1
InChIInChI=1S/C20H21F3N2O3/c1-19(2)27-12-16(17(28-19)13-8-4-3-5-9-13)25-18(26)24-15-11-7-6-10-14(15)20(21,22)23/h3-11,16-17H,12H2,1-2H3,(H2,24,25,26)/t16-,17-/m0/s1
InChIKeyAXUALTRIFFIKTO-IRXDYDNUSA-N
MW394.39 g/mol
LogP4.72
Rot. Bonds3

About 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-[2-(trifluoromethyl)phenyl]urea

1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 10250023) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID10250023
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC1(C)OC[C@H](NC(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccccc2)O1
InChIInChI=1S/C20H21F3N2O3/c1-19(2)27-12-16(17(28-19)13-8-4-3-5-9-13)25-18(26)24-15-11-7-6-10-14(15)20(21,22)23/h3-11,16-17H,12H2,1-2H3,(H2,24,25,26)/t16-,17-/m0/s1
InChIKeyAXUALTRIFFIKTO-IRXDYDNUSA-N
XLogP4.72
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-[2-(trifluoromethyl)phenyl]urea (CID 10250023) is 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-[2-(trifluoromethyl)phenyl]urea is CC1(C)OC[C@H](NC(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccccc2)O1.
What is the InChIKey of 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is AXUALTRIFFIKTO-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c1-19(2)27-12-16(17(28-19)13-8-4-3-5-9-13)25-18(26)24-15-11-7-6-10-14(15)20(21,22)23/h3-11,16-17H,12H2,1-2H3,(H2,24,25,26)/t16-,17-/m0/s1.
What are the key properties of 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 394.39 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10250023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).