methyl N-[1-[2-[2-(1-cyclopropylsulfonyl-6-methylpiperazin-2-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate

C33H38F4N4O5S — CID 123560918

About methyl N-[1-[2-[2-(1-cyclopropylsulfonyl-6-methylpiperazin-2-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate

methyl N-[1-[2-[2-(1-cyclopropylsulfonyl-6-methylpiperazin-2-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 123560918) has the molecular formula C33H38F4N4O5S and a molecular weight of 678.75 g/mol. Its IUPAC name is methyl N-[1-[2-[2-(1-cyclopropylsulfonyl-6-methylpiperazin-2-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[2-(1-cyclopropylsulfonyl-6-methylpiperazin-2-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 123560918
• Molecular Formula: C33H38F4N4O5S
• Molecular Weight: 678.75 g/mol
• Exact Mass: 678.25
• IUPAC Name: methyl N-[1-[2-[2-(1-cyclopropylsulfonyl-6-methylpiperazin-2-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)Nc1cccc(F)c1CCC1CNCC(C)N1S(=O)(=O)C1CC1)C(c1ccc(F)cc1)C1C=C(F)C=C(F)C1
• InChI: InChI=1S/C33H38F4N4O5S/c1-19-17-38-18-25(41(19)47(44,45)26-11-12-26)10-13-27-28(37)4-3-5-29(27)39-32(42)31(40-33(43)46-2)30(20-6-8-22(34)9-7-20)21-14-23(35)16-24(36)15-21/h3-9,14,16,19,21,25-26,30-31,38H,10-13,15,17-18H2,1-2H3,(H,39,42)(H,40,43)
• InChIKey: MGIKHFVCQLICPG-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.75
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[2-(1-cyclopropylsulfonyl-6-methylpiperazin-2-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[2-(1-cyclopropylsulfonyl-6-methylpiperazin-2-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate (CID 123560918) is methyl N-[1-[2-[2-(1-cyclopropylsulfonyl-6-methylpiperazin-2-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[2-(1-cyclopropylsulfonyl-6-methylpiperazin-2-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[2-(1-cyclopropylsulfonyl-6-methylpiperazin-2-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate is COC(=O)NC(C(=O)Nc1cccc(F)c1CCC1CNCC(C)N1S(=O)(=O)C1CC1)C(c1ccc(F)cc1)C1C=C(F)C=C(F)C1.

What is the InChIKey of methyl N-[1-[2-[2-(1-cyclopropylsulfonyl-6-methylpiperazin-2-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is MGIKHFVCQLICPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F4N4O5S/c1-19-17-38-18-25(41(19)47(44,45)26-11-12-26)10-13-27-28(37)4-3-5-29(27)39-32(42)31(40-33(43)46-2)30(20-6-8-22(34)9-7-20)21-14-23(35)16-24(36)15-21/h3-9,14,16,19,21,25-26,30-31,38H,10-13,15,17-18H2,1-2H3,(H,39,42)(H,40,43).

What are the key properties of methyl N-[1-[2-[2-(1-cyclopropylsulfonyl-6-methylpiperazin-2-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?

methyl N-[1-[2-[2-(1-cyclopropylsulfonyl-6-methylpiperazin-2-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 678.75 g/mol, XLogP of 5.23, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[2-(1-cyclopropylsulfonyl-6-methylpiperazin-2-yl)ethyl]-3-fluoroanilino]-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123560918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).