6-[(1R,2S)-1-anilino-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one

C22H22F3NO3 — CID 101444028

IUPAC6-[(1R,2S)-1-anilino-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESC[C@H](C1=CC(=O)OC(C)(C)O1)[C@@H](Nc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO3/c1-14(18-13-19(27)29-21(2,3)28-18)20(26-17-7-5-4-6-8-17)15-9-11-16(12-10-15)22(23,24)25/h4-14,20,26H,1-3H3/t14-,20-/m1/s1
InChIKeySFDCSEUEGJKMTN-JLTOFOAXSA-N
MW405.42 g/mol
LogP5.69
Rot. Bonds5

About 6-[(1R,2S)-1-anilino-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one

6-[(1R,2S)-1-anilino-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 101444028) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 6-[(1R,2S)-1-anilino-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[(1R,2S)-1-anilino-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID101444028
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name6-[(1R,2S)-1-anilino-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESC[C@H](C1=CC(=O)OC(C)(C)O1)[C@@H](Nc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO3/c1-14(18-13-19(27)29-21(2,3)28-18)20(26-17-7-5-4-6-8-17)15-9-11-16(12-10-15)22(23,24)25/h4-14,20,26H,1-3H3/t14-,20-/m1/s1
InChIKeySFDCSEUEGJKMTN-JLTOFOAXSA-N
XLogP5.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2S)-1-anilino-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[(1R,2S)-1-anilino-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one (CID 101444028) is 6-[(1R,2S)-1-anilino-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[(1R,2S)-1-anilino-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[(1R,2S)-1-anilino-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one is C[C@H](C1=CC(=O)OC(C)(C)O1)[C@@H](Nc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-[(1R,2S)-1-anilino-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is SFDCSEUEGJKMTN-JLTOFOAXSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-14(18-13-19(27)29-21(2,3)28-18)20(26-17-7-5-4-6-8-17)15-9-11-16(12-10-15)22(23,24)25/h4-14,20,26H,1-3H3/t14-,20-/m1/s1.
What are the key properties of 6-[(1R,2S)-1-anilino-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[(1R,2S)-1-anilino-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 405.42 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2S)-1-anilino-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 101444028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).