trans-(1R,2R)-N-(3,4-difluorophenyl)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide

C24H24F3N3O3 — CID 67475521

About trans-(1R,2R)-N-(3,4-difluorophenyl)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide

trans-(1R,2R)-N-(3,4-difluorophenyl)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide (PubChem CID 67475521) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is trans-(1R,2R)-N-(3,4-difluorophenyl)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-(3,4-difluorophenyl)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide
• PubChem CID: 67475521
• Molecular Formula: C24H24F3N3O3
• Molecular Weight: 459.47 g/mol
• Exact Mass: 459.18
• IUPAC Name: trans-(1R,2R)-N-(3,4-difluorophenyl)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide
• SMILES: COCc1nc(C)ncc1OC[C@@]1(C2C=CC=C(F)C2)C[C@H]1C(=O)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C24H24F3N3O3/c1-14-28-11-22(21(29-14)12-32-2)33-13-24(15-4-3-5-16(25)8-15)10-18(24)23(31)30-17-6-7-19(26)20(27)9-17/h3-7,9,11,15,18H,8,10,12-13H2,1-2H3,(H,30,31)/t15?,18-,24+/m0/s1
• InChIKey: IDCSZUOTPVEDDR-DAGPDEBMSA-N
• XLogP: 4.66
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.47
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(3,4-difluorophenyl)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-(3,4-difluorophenyl)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide (CID 67475521) is trans-(1R,2R)-N-(3,4-difluorophenyl)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-(3,4-difluorophenyl)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-(3,4-difluorophenyl)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide is COCc1nc(C)ncc1OC[C@@]1(C2C=CC=C(F)C2)C[C@H]1C(=O)Nc1ccc(F)c(F)c1.

What is the InChIKey of trans-(1R,2R)-N-(3,4-difluorophenyl)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide?

The InChIKey is IDCSZUOTPVEDDR-DAGPDEBMSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-14-28-11-22(21(29-14)12-32-2)33-13-24(15-4-3-5-16(25)8-15)10-18(24)23(31)30-17-6-7-19(26)20(27)9-17/h3-7,9,11,15,18H,8,10,12-13H2,1-2H3,(H,30,31)/t15?,18-,24+/m0/s1.

What are the key properties of trans-(1R,2R)-N-(3,4-difluorophenyl)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide?

trans-(1R,2R)-N-(3,4-difluorophenyl)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide has a molecular weight of 459.47 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-(3,4-difluorophenyl)-2-(5-fluorocyclohexa-2,4-dien-1-yl)-2-[[4-(methoxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 67475521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).