(3R,4S)-3-fluoro-1-methyl-N-[2-[3-[4-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine

C30H34F4N3O3PS — CID 172535648

About (3R,4S)-3-fluoro-1-methyl-N-[2-[3-[4-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine

(3R,4S)-3-fluoro-1-methyl-N-[2-[3-[4-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine (PubChem CID 172535648) has the molecular formula C30H34F4N3O3PS and a molecular weight of 626.67 g/mol. Its IUPAC name is (3R,4S)-3-fluoro-1-methyl-N-[2-[3-[4-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine.

Molecular Properties

• Compound Name: (3R,4S)-3-fluoro-1-methyl-N-[2-[3-[4-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine
• PubChem CID: 172535648
• Molecular Formula: C30H34F4N3O3PS
• Molecular Weight: 626.67 g/mol
• Exact Mass: 626.22
• IUPAC Name: (3R,4S)-3-fluoro-1-methyl-N-[2-[3-[4-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine
• SMILES: [2H]C([2H])([2H])Oc1cc(P2(=O)CCOCC2)ccc1NCC#Cc1sc2c(N[C@H]3CCN(C)C[C@H]3F)cccc2c1CC(F)(F)F
• InChI: InChI=1S/C30H34F4N3O3PS/c1-37-12-10-24(23(31)19-37)36-26-6-3-5-21-22(18-30(32,33)34)28(42-29(21)26)7-4-11-35-25-9-8-20(17-27(25)39-2)41(38)15-13-40-14-16-41/h3,5-6,8-9,17,23-24,35-36H,10-16,18-19H2,1-2H3/t23-,24+/m1/s1/i2D3
• InChIKey: BIPLCWUTOOSIEA-NEAWXQRTSA-N
• XLogP: 5.95
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.67
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-fluoro-1-methyl-N-[2-[3-[4-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine?

The IUPAC name of (3R,4S)-3-fluoro-1-methyl-N-[2-[3-[4-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine (CID 172535648) is (3R,4S)-3-fluoro-1-methyl-N-[2-[3-[4-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine.

What is the SMILES notation for (3R,4S)-3-fluoro-1-methyl-N-[2-[3-[4-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine?

The canonical SMILES for (3R,4S)-3-fluoro-1-methyl-N-[2-[3-[4-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine is [2H]C([2H])([2H])Oc1cc(P2(=O)CCOCC2)ccc1NCC#Cc1sc2c(N[C@H]3CCN(C)C[C@H]3F)cccc2c1CC(F)(F)F.

What is the InChIKey of (3R,4S)-3-fluoro-1-methyl-N-[2-[3-[4-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine?

The InChIKey is BIPLCWUTOOSIEA-NEAWXQRTSA-N. The full InChI is InChI=1S/C30H34F4N3O3PS/c1-37-12-10-24(23(31)19-37)36-26-6-3-5-21-22(18-30(32,33)34)28(42-29(21)26)7-4-11-35-25-9-8-20(17-27(25)39-2)41(38)15-13-40-14-16-41/h3,5-6,8-9,17,23-24,35-36H,10-16,18-19H2,1-2H3/t23-,24+/m1/s1/i2D3.

What are the key properties of (3R,4S)-3-fluoro-1-methyl-N-[2-[3-[4-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine?

(3R,4S)-3-fluoro-1-methyl-N-[2-[3-[4-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine has a molecular weight of 626.67 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-fluoro-1-methyl-N-[2-[3-[4-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-2-(trideuteriomethoxy)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine is sourced from PubChem (CID 172535648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).