3-[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]oxy]butoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one

C30H35F6N5O4 — CID 159759897

About 3-[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]oxy]butoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one

3-[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]oxy]butoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 159759897) has the molecular formula C30H35F6N5O4 and a molecular weight of 643.63 g/mol. Its IUPAC name is 3-[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]oxy]butoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]oxy]butoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 159759897
• Molecular Formula: C30H35F6N5O4
• Molecular Weight: 643.63 g/mol
• Exact Mass: 643.26
• IUPAC Name: 3-[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]oxy]butoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
• SMILES: CC[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)OC1=C(C(F)(F)F)CC(Cc2ccc(OC)cc2)N=C1
• InChI: InChI=1S/C30H35F6N5O4/c1-3-23(45-26-18-37-22(15-25(26)30(34,35)36)14-20-4-6-24(43-2)7-5-20)19-44-13-8-27(42)40-9-11-41(12-10-40)28-38-16-21(17-39-28)29(31,32)33/h4-7,16-18,22-23H,3,8-15,19H2,1-2H3/t22?,23-/m0/s1
• InChIKey: NESXJZUZRXNPMR-WCSIJFPASA-N
• XLogP: 5.26
• TPSA: 89.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.63
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]oxy]butoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3-[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]oxy]butoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one (CID 159759897) is 3-[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]oxy]butoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]oxy]butoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]oxy]butoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one is CC[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)OC1=C(C(F)(F)F)CC(Cc2ccc(OC)cc2)N=C1.

What is the InChIKey of 3-[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]oxy]butoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?

The InChIKey is NESXJZUZRXNPMR-WCSIJFPASA-N. The full InChI is InChI=1S/C30H35F6N5O4/c1-3-23(45-26-18-37-22(15-25(26)30(34,35)36)14-20-4-6-24(43-2)7-5-20)19-44-13-8-27(42)40-9-11-41(12-10-40)28-38-16-21(17-39-28)29(31,32)33/h4-7,16-18,22-23H,3,8-15,19H2,1-2H3/t22?,23-/m0/s1.

What are the key properties of 3-[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]oxy]butoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?

3-[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]oxy]butoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 643.63 g/mol, XLogP of 5.26, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-2,3-dihydropyridin-5-yl]oxy]butoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 159759897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).