(3S,4R)-1-(2,6-dimethyloxan-4-yl)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoropiperidin-4-amine

C34H42F4N3O3PS — CID 172535409

About (3S,4R)-1-(2,6-dimethyloxan-4-yl)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoropiperidin-4-amine

(3S,4R)-1-(2,6-dimethyloxan-4-yl)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoropiperidin-4-amine (PubChem CID 172535409) has the molecular formula C34H42F4N3O3PS and a molecular weight of 679.76 g/mol. Its IUPAC name is (3S,4R)-1-(2,6-dimethyloxan-4-yl)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoropiperidin-4-amine.

Molecular Properties

• Compound Name: (3S,4R)-1-(2,6-dimethyloxan-4-yl)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoropiperidin-4-amine
• PubChem CID: 172535409
• Molecular Formula: C34H42F4N3O3PS
• Molecular Weight: 679.76 g/mol
• Exact Mass: 679.26
• IUPAC Name: (3S,4R)-1-(2,6-dimethyloxan-4-yl)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoropiperidin-4-amine
• SMILES: COc1cc(P(C)(C)=O)ccc1NCC#Cc1sc2c(N[C@@H]3CCN(C4CC(C)OC(C)C4)C[C@@H]3F)cccc2c1CC(F)(F)F
• InChI: InChI=1S/C34H42F4N3O3PS/c1-21-16-23(17-22(2)44-21)41-15-13-28(27(35)20-41)40-30-9-6-8-25-26(19-34(36,37)38)32(46-33(25)30)10-7-14-39-29-12-11-24(45(4,5)42)18-31(29)43-3/h6,8-9,11-12,18,21-23,27-28,39-40H,13-17,19-20H2,1-5H3/t21?,22?,23?,27-,28+/m0/s1
• InChIKey: MMCMTKWPGRYZKE-FJXIBAFOSA-N
• XLogP: 7.51
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.76
LogP ≤ 5	7.51
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 (3S,4R)-1-(2,6-dimethyloxan-4-yl)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoropiperidin-4-amine?

The IUPAC name of (3S,4R)-1-(2,6-dimethyloxan-4-yl)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoropiperidin-4-amine (CID 172535409) is (3S,4R)-1-(2,6-dimethyloxan-4-yl)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoropiperidin-4-amine.

What is the SMILES notation for (3S,4R)-1-(2,6-dimethyloxan-4-yl)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoropiperidin-4-amine?

The canonical SMILES for (3S,4R)-1-(2,6-dimethyloxan-4-yl)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoropiperidin-4-amine is COc1cc(P(C)(C)=O)ccc1NCC#Cc1sc2c(N[C@@H]3CCN(C4CC(C)OC(C)C4)C[C@@H]3F)cccc2c1CC(F)(F)F.

What is the InChIKey of (3S,4R)-1-(2,6-dimethyloxan-4-yl)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoropiperidin-4-amine?

The InChIKey is MMCMTKWPGRYZKE-FJXIBAFOSA-N. The full InChI is InChI=1S/C34H42F4N3O3PS/c1-21-16-23(17-22(2)44-21)41-15-13-28(27(35)20-41)40-30-9-6-8-25-26(19-34(36,37)38)32(46-33(25)30)10-7-14-39-29-12-11-24(45(4,5)42)18-31(29)43-3/h6,8-9,11-12,18,21-23,27-28,39-40H,13-17,19-20H2,1-5H3/t21?,22?,23?,27-,28+/m0/s1.

What are the key properties of (3S,4R)-1-(2,6-dimethyloxan-4-yl)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoropiperidin-4-amine?

(3S,4R)-1-(2,6-dimethyloxan-4-yl)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoropiperidin-4-amine has a molecular weight of 679.76 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-(2,6-dimethyloxan-4-yl)-N-[2-[3-(4-dimethylphosphoryl-2-methoxyanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-3-fluoropiperidin-4-amine is sourced from PubChem (CID 172535409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).