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

C31H37F4N4O2PS — CID 172535457

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

(3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine (PubChem CID 172535457) has the molecular formula C31H37F4N4O2PS and a molecular weight of 636.70 g/mol. Its IUPAC name is (3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: (3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine
• PubChem CID: 172535457
• Molecular Formula: C31H37F4N4O2PS
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.23
• IUPAC Name: (3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine
• SMILES: COc1cc(P2(=O)CCN(C)CC2)ccc1NCC#Cc1sc2c(N[C@@H]3CCN(C)C[C@H]3F)cccc2c1CC(F)(F)F
• InChI: InChI=1S/C31H37F4N4O2PS/c1-38-14-16-42(40,17-15-38)21-9-10-26(28(18-21)41-3)36-12-5-8-29-23(19-31(33,34)35)22-6-4-7-27(30(22)43-29)37-25-11-13-39(2)20-24(25)32/h4,6-7,9-10,18,24-25,36-37H,11-17,19-20H2,1-3H3/t24-,25-/m1/s1
• InChIKey: YIHGDCURIWORJL-JWQCQUIFSA-N
• XLogP: 5.87
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.70
LogP ≤ 5	5.87
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,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine?

The IUPAC name of (3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine (CID 172535457) is (3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine.

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

The canonical SMILES for (3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine is COc1cc(P2(=O)CCN(C)CC2)ccc1NCC#Cc1sc2c(N[C@@H]3CCN(C)C[C@H]3F)cccc2c1CC(F)(F)F.

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

The InChIKey is YIHGDCURIWORJL-JWQCQUIFSA-N. The full InChI is InChI=1S/C31H37F4N4O2PS/c1-38-14-16-42(40,17-15-38)21-9-10-26(28(18-21)41-3)36-12-5-8-29-23(19-31(33,34)35)22-6-4-7-27(30(22)43-29)37-25-11-13-39(2)20-24(25)32/h4,6-7,9-10,18,24-25,36-37H,11-17,19-20H2,1-3H3/t24-,25-/m1/s1.

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

(3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine has a molecular weight of 636.70 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-fluoro-N-[2-[3-[2-methoxy-4-(1-methyl-4-oxo-1,4λ5-azaphosphinan-4-yl)anilino]prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 172535457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).