methyl N-[4-[[4-[[(1S,2S)-1-acetamido-2,3-dihydro-1H-inden-2-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]carbamate

C26H26F3N5O4 — CID 58286668

About methyl N-[4-[[4-[[(1S,2S)-1-acetamido-2,3-dihydro-1H-inden-2-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]carbamate

methyl N-[4-[[4-[[(1S,2S)-1-acetamido-2,3-dihydro-1H-inden-2-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]carbamate (PubChem CID 58286668) has the molecular formula C26H26F3N5O4 and a molecular weight of 529.52 g/mol. Its IUPAC name is methyl N-[4-[[4-[[(1S,2S)-1-acetamido-2,3-dihydro-1H-inden-2-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[[4-[[(1S,2S)-1-acetamido-2,3-dihydro-1H-inden-2-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]carbamate
• PubChem CID: 58286668
• Molecular Formula: C26H26F3N5O4
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.19
• IUPAC Name: methyl N-[4-[[4-[[(1S,2S)-1-acetamido-2,3-dihydro-1H-inden-2-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]carbamate
• SMILES: COC(=O)Nc1ccc(Nc2ncc(C(F)(F)F)c(C[C@@H]3Cc4ccccc4[C@H]3NC(C)=O)n2)c(OC)c1
• InChI: InChI=1S/C26H26F3N5O4/c1-14(35)31-23-16(10-15-6-4-5-7-18(15)23)11-21-19(26(27,28)29)13-30-24(34-21)33-20-9-8-17(12-22(20)37-2)32-25(36)38-3/h4-9,12-13,16,23H,10-11H2,1-3H3,(H,31,35)(H,32,36)(H,30,33,34)/t16-,23-/m0/s1
• InChIKey: GJKPWHIXEKXOMD-HJPURHCSSA-N
• XLogP: 5.02
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[4-[[(1S,2S)-1-acetamido-2,3-dihydro-1H-inden-2-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]carbamate?

The IUPAC name of methyl N-[4-[[4-[[(1S,2S)-1-acetamido-2,3-dihydro-1H-inden-2-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]carbamate (CID 58286668) is methyl N-[4-[[4-[[(1S,2S)-1-acetamido-2,3-dihydro-1H-inden-2-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]carbamate.

What is the SMILES notation for methyl N-[4-[[4-[[(1S,2S)-1-acetamido-2,3-dihydro-1H-inden-2-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]carbamate?

The canonical SMILES for methyl N-[4-[[4-[[(1S,2S)-1-acetamido-2,3-dihydro-1H-inden-2-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]carbamate is COC(=O)Nc1ccc(Nc2ncc(C(F)(F)F)c(C[C@@H]3Cc4ccccc4[C@H]3NC(C)=O)n2)c(OC)c1.

What is the InChIKey of methyl N-[4-[[4-[[(1S,2S)-1-acetamido-2,3-dihydro-1H-inden-2-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]carbamate?

The InChIKey is GJKPWHIXEKXOMD-HJPURHCSSA-N. The full InChI is InChI=1S/C26H26F3N5O4/c1-14(35)31-23-16(10-15-6-4-5-7-18(15)23)11-21-19(26(27,28)29)13-30-24(34-21)33-20-9-8-17(12-22(20)37-2)32-25(36)38-3/h4-9,12-13,16,23H,10-11H2,1-3H3,(H,31,35)(H,32,36)(H,30,33,34)/t16-,23-/m0/s1.

What are the key properties of methyl N-[4-[[4-[[(1S,2S)-1-acetamido-2,3-dihydro-1H-inden-2-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]carbamate?

methyl N-[4-[[4-[[(1S,2S)-1-acetamido-2,3-dihydro-1H-inden-2-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]carbamate has a molecular weight of 529.52 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[[4-[[(1S,2S)-1-acetamido-2,3-dihydro-1H-inden-2-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]carbamate is sourced from PubChem (CID 58286668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).