(3S,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(1-oxo-1λ5-phosphinan-1-yl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine

C31H36F4N3O2PS — CID 172535839

About (3S,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(1-oxo-1λ5-phosphinan-1-yl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine

(3S,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(1-oxo-1λ5-phosphinan-1-yl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine (PubChem CID 172535839) has the molecular formula C31H36F4N3O2PS and a molecular weight of 621.68 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(1-oxo-1λ5-phosphinan-1-yl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: (3S,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(1-oxo-1λ5-phosphinan-1-yl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine
• PubChem CID: 172535839
• Molecular Formula: C31H36F4N3O2PS
• Molecular Weight: 621.68 g/mol
• Exact Mass: 621.22
• IUPAC Name: (3S,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(1-oxo-1λ5-phosphinan-1-yl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine
• SMILES: COc1cc(P2(=O)CCCCC2)ccc1NCC#Cc1sc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2c1CC(F)(F)F
• InChI: InChI=1S/C31H36F4N3O2PS/c1-38-15-13-25(24(32)20-38)37-27-9-6-8-22-23(19-31(33,34)35)29(42-30(22)27)10-7-14-36-26-12-11-21(18-28(26)40-2)41(39)16-4-3-5-17-41/h6,8-9,11-12,18,24-25,36-37H,3-5,13-17,19-20H2,1-2H3/t24-,25+/m0/s1
• InChIKey: NNGGWXQABRUILR-LOSJGSFVSA-N
• XLogP: 7.10
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.68
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (3S,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(1-oxo-1λ5-phosphinan-1-yl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine?

The IUPAC name of (3S,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(1-oxo-1λ5-phosphinan-1-yl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine (CID 172535839) is (3S,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(1-oxo-1λ5-phosphinan-1-yl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine.

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

The canonical SMILES for (3S,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(1-oxo-1λ5-phosphinan-1-yl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine is COc1cc(P2(=O)CCCCC2)ccc1NCC#Cc1sc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2c1CC(F)(F)F.

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

The InChIKey is NNGGWXQABRUILR-LOSJGSFVSA-N. The full InChI is InChI=1S/C31H36F4N3O2PS/c1-38-15-13-25(24(32)20-38)37-27-9-6-8-22-23(19-31(33,34)35)29(42-30(22)27)10-7-14-36-26-12-11-21(18-28(26)40-2)41(39)16-4-3-5-17-41/h6,8-9,11-12,18,24-25,36-37H,3-5,13-17,19-20H2,1-2H3/t24-,25+/m0/s1.

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

(3S,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(1-oxo-1λ5-phosphinan-1-yl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine has a molecular weight of 621.68 g/mol, XLogP of 7.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(1-oxo-1λ5-phosphinan-1-yl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 172535839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).