3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl N-tert-butyl-N-(4-dimethylphosphoryl-3-fluoro-2-methoxyphenyl)carbamate

C33H39F5N3O4PS — CID 177255410

About 3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl N-tert-butyl-N-(4-dimethylphosphoryl-3-fluoro-2-methoxyphenyl)carbamate

3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl N-tert-butyl-N-(4-dimethylphosphoryl-3-fluoro-2-methoxyphenyl)carbamate (PubChem CID 177255410) has the molecular formula C33H39F5N3O4PS and a molecular weight of 699.72 g/mol. Its IUPAC name is 3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl N-tert-butyl-N-(4-dimethylphosphoryl-3-fluoro-2-methoxyphenyl)carbamate.

Molecular Properties

• Compound Name: 3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl N-tert-butyl-N-(4-dimethylphosphoryl-3-fluoro-2-methoxyphenyl)carbamate
• PubChem CID: 177255410
• Molecular Formula: C33H39F5N3O4PS
• Molecular Weight: 699.72 g/mol
• Exact Mass: 699.23
• IUPAC Name: 3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl N-tert-butyl-N-(4-dimethylphosphoryl-3-fluoro-2-methoxyphenyl)carbamate
• SMILES: COc1c(N(C(=O)OCC#Cc2sc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3c2CC(F)(F)F)C(C)(C)C)ccc(P(C)(C)=O)c1F
• InChI: InChI=1S/C33H39F5N3O4PS/c1-32(2,3)41(25-13-14-26(46(6,7)43)28(35)29(25)44-5)31(42)45-17-9-12-27-21(18-33(36,37)38)20-10-8-11-24(30(20)47-27)39-23-15-16-40(4)19-22(23)34/h8,10-11,13-14,22-23,39H,15-19H2,1-7H3/t22-,23+/m0/s1
• InChIKey: GQTYSKUKTKVBEP-XZOQPEGZSA-N
• XLogP: 7.65
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.72
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
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 3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl N-tert-butyl-N-(4-dimethylphosphoryl-3-fluoro-2-methoxyphenyl)carbamate?

The IUPAC name of 3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl N-tert-butyl-N-(4-dimethylphosphoryl-3-fluoro-2-methoxyphenyl)carbamate (CID 177255410) is 3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl N-tert-butyl-N-(4-dimethylphosphoryl-3-fluoro-2-methoxyphenyl)carbamate.

What is the SMILES notation for 3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl N-tert-butyl-N-(4-dimethylphosphoryl-3-fluoro-2-methoxyphenyl)carbamate?

The canonical SMILES for 3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl N-tert-butyl-N-(4-dimethylphosphoryl-3-fluoro-2-methoxyphenyl)carbamate is COc1c(N(C(=O)OCC#Cc2sc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3c2CC(F)(F)F)C(C)(C)C)ccc(P(C)(C)=O)c1F.

What is the InChIKey of 3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl N-tert-butyl-N-(4-dimethylphosphoryl-3-fluoro-2-methoxyphenyl)carbamate?

The InChIKey is GQTYSKUKTKVBEP-XZOQPEGZSA-N. The full InChI is InChI=1S/C33H39F5N3O4PS/c1-32(2,3)41(25-13-14-26(46(6,7)43)28(35)29(25)44-5)31(42)45-17-9-12-27-21(18-33(36,37)38)20-10-8-11-24(30(20)47-27)39-23-15-16-40(4)19-22(23)34/h8,10-11,13-14,22-23,39H,15-19H2,1-7H3/t22-,23+/m0/s1.

What are the key properties of 3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl N-tert-butyl-N-(4-dimethylphosphoryl-3-fluoro-2-methoxyphenyl)carbamate?

3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl N-tert-butyl-N-(4-dimethylphosphoryl-3-fluoro-2-methoxyphenyl)carbamate has a molecular weight of 699.72 g/mol, XLogP of 7.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl N-tert-butyl-N-(4-dimethylphosphoryl-3-fluoro-2-methoxyphenyl)carbamate is sourced from PubChem (CID 177255410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).