cis-(1R,2S)-2-(3,5-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclopropane-1-carbaldehyde

C24H19F5N2O4 — CID 118011976

About cis-(1R,2S)-2-(3,5-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclopropane-1-carbaldehyde

cis-(1R,2S)-2-(3,5-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclopropane-1-carbaldehyde (PubChem CID 118011976) has the molecular formula C24H19F5N2O4 and a molecular weight of 494.42 g/mol. Its IUPAC name is cis-(1R,2S)-2-(3,5-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclopropane-1-carbaldehyde.

Molecular Properties

• Compound Name: cis-(1R,2S)-2-(3,5-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclopropane-1-carbaldehyde
• PubChem CID: 118011976
• Molecular Formula: C24H19F5N2O4
• Molecular Weight: 494.42 g/mol
• Exact Mass: 494.13
• IUPAC Name: cis-(1R,2S)-2-(3,5-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclopropane-1-carbaldehyde
• SMILES: COc1ccc(COc2ncc(OC[C@@]3(c4cc(F)cc(F)c4)C[C@H]3C=O)c(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C24H19F5N2O4/c1-33-19-4-2-14(3-5-19)12-34-22-30-10-20(21(31-22)24(27,28)29)35-13-23(9-16(23)11-32)15-6-17(25)8-18(26)7-15/h2-8,10-11,16H,9,12-13H2,1H3/t16-,23+/m0/s1
• InChIKey: PFNRCHSUVXOZLJ-QMHKHESXSA-N
• XLogP: 4.90
• TPSA: 70.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.42
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(3,5-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclopropane-1-carbaldehyde?

The IUPAC name of cis-(1R,2S)-2-(3,5-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclopropane-1-carbaldehyde (CID 118011976) is cis-(1R,2S)-2-(3,5-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclopropane-1-carbaldehyde.

What is the SMILES notation for cis-(1R,2S)-2-(3,5-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclopropane-1-carbaldehyde?

The canonical SMILES for cis-(1R,2S)-2-(3,5-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclopropane-1-carbaldehyde is COc1ccc(COc2ncc(OC[C@@]3(c4cc(F)cc(F)c4)C[C@H]3C=O)c(C(F)(F)F)n2)cc1.

What is the InChIKey of cis-(1R,2S)-2-(3,5-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclopropane-1-carbaldehyde?

The InChIKey is PFNRCHSUVXOZLJ-QMHKHESXSA-N. The full InChI is InChI=1S/C24H19F5N2O4/c1-33-19-4-2-14(3-5-19)12-34-22-30-10-20(21(31-22)24(27,28)29)35-13-23(9-16(23)11-32)15-6-17(25)8-18(26)7-15/h2-8,10-11,16H,9,12-13H2,1H3/t16-,23+/m0/s1.

What are the key properties of cis-(1R,2S)-2-(3,5-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclopropane-1-carbaldehyde?

cis-(1R,2S)-2-(3,5-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclopropane-1-carbaldehyde has a molecular weight of 494.42 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-2-(3,5-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 118011976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).