cis-(1R,3S)-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,3-diamine

C27H31F3N4O3S — CID 165373025

About cis-(1R,3S)-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,3-diamine

cis-(1R,3S)-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,3-diamine (PubChem CID 165373025) has the molecular formula C27H31F3N4O3S and a molecular weight of 548.63 g/mol. Its IUPAC name is cis-(1R,3S)-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,3-diamine.

Molecular Properties

• Compound Name: cis-(1R,3S)-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,3-diamine
• PubChem CID: 165373025
• Molecular Formula: C27H31F3N4O3S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.21
• IUPAC Name: cis-(1R,3S)-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,3-diamine
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CCC[C@H](N)C3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C27H31F3N4O3S/c1-37-26-16-21(38(2,35)36)11-12-24(26)32-13-5-8-20-15-22-23(33-19-7-3-6-18(31)14-19)9-4-10-25(22)34(20)17-27(28,29)30/h4,9-12,15-16,18-19,32-33H,3,6-7,13-14,17,31H2,1-2H3/t18-,19+/m0/s1
• InChIKey: WYKSMJHGVIQKFY-RBUKOAKNSA-N
• XLogP: 4.76
• TPSA: 98.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,3-diamine?

The IUPAC name of cis-(1R,3S)-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,3-diamine (CID 165373025) is cis-(1R,3S)-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,3-diamine.

What is the SMILES notation for cis-(1R,3S)-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,3-diamine?

The canonical SMILES for cis-(1R,3S)-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,3-diamine is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CCC[C@H](N)C3)cccc2n1CC(F)(F)F.

What is the InChIKey of cis-(1R,3S)-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,3-diamine?

The InChIKey is WYKSMJHGVIQKFY-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H31F3N4O3S/c1-37-26-16-21(38(2,35)36)11-12-24(26)32-13-5-8-20-15-22-23(33-19-7-3-6-18(31)14-19)9-4-10-25(22)34(20)17-27(28,29)30/h4,9-12,15-16,18-19,32-33H,3,6-7,13-14,17,31H2,1-2H3/t18-,19+/m0/s1.

What are the key properties of cis-(1R,3S)-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,3-diamine?

cis-(1R,3S)-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,3-diamine has a molecular weight of 548.63 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 165373025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).