(2S)-2-[2-[2-[(2S,6R)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3,3-bis(3-fluorophenyl)propanamide

C31H35F3N4O3S — CID 121377958

About (2S)-2-[2-[2-[(2S,6R)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3,3-bis(3-fluorophenyl)propanamide

(2S)-2-[2-[2-[(2S,6R)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3,3-bis(3-fluorophenyl)propanamide (PubChem CID 121377958) has the molecular formula C31H35F3N4O3S and a molecular weight of 600.71 g/mol. Its IUPAC name is (2S)-2-[2-[2-[(2S,6R)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3,3-bis(3-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[2-[2-[(2S,6R)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3,3-bis(3-fluorophenyl)propanamide
• PubChem CID: 121377958
• Molecular Formula: C31H35F3N4O3S
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.24
• IUPAC Name: (2S)-2-[2-[2-[(2S,6R)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3,3-bis(3-fluorophenyl)propanamide
• SMILES: C[C@@H]1CNC[C@H](CCc2c(F)cccc2N[C@H](C(N)=O)C(c2cccc(F)c2)c2cccc(F)c2)N1S(=O)(=O)C1CC1
• InChI: InChI=1S/C31H35F3N4O3S/c1-19-17-36-18-24(38(19)42(40,41)25-12-13-25)11-14-26-27(34)9-4-10-28(26)37-30(31(35)39)29(20-5-2-7-22(32)15-20)21-6-3-8-23(33)16-21/h2-10,15-16,19,24-25,29-30,36-37H,11-14,17-18H2,1H3,(H2,35,39)/t19-,24+,30+/m1/s1
• InChIKey: MKJMSQNBMSJTKT-WEWKHQNJSA-N
• XLogP: 4.29
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-[(2S,6R)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3,3-bis(3-fluorophenyl)propanamide?

The IUPAC name of (2S)-2-[2-[2-[(2S,6R)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3,3-bis(3-fluorophenyl)propanamide (CID 121377958) is (2S)-2-[2-[2-[(2S,6R)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3,3-bis(3-fluorophenyl)propanamide.

What is the SMILES notation for (2S)-2-[2-[2-[(2S,6R)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3,3-bis(3-fluorophenyl)propanamide?

The canonical SMILES for (2S)-2-[2-[2-[(2S,6R)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3,3-bis(3-fluorophenyl)propanamide is C[C@@H]1CNC[C@H](CCc2c(F)cccc2N[C@H](C(N)=O)C(c2cccc(F)c2)c2cccc(F)c2)N1S(=O)(=O)C1CC1.

What is the InChIKey of (2S)-2-[2-[2-[(2S,6R)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3,3-bis(3-fluorophenyl)propanamide?

The InChIKey is MKJMSQNBMSJTKT-WEWKHQNJSA-N. The full InChI is InChI=1S/C31H35F3N4O3S/c1-19-17-36-18-24(38(19)42(40,41)25-12-13-25)11-14-26-27(34)9-4-10-28(26)37-30(31(35)39)29(20-5-2-7-22(32)15-20)21-6-3-8-23(33)16-21/h2-10,15-16,19,24-25,29-30,36-37H,11-14,17-18H2,1H3,(H2,35,39)/t19-,24+,30+/m1/s1.

What are the key properties of (2S)-2-[2-[2-[(2S,6R)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3,3-bis(3-fluorophenyl)propanamide?

(2S)-2-[2-[2-[(2S,6R)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3,3-bis(3-fluorophenyl)propanamide has a molecular weight of 600.71 g/mol, XLogP of 4.29, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[2-[(2S,6R)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3,3-bis(3-fluorophenyl)propanamide is sourced from PubChem (CID 121377958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).