4-amino-N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-1,1-dioxothiane-4-carboxamide

C27H31ClF5N5O4S — CID 71569681

About 4-amino-N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-1,1-dioxothiane-4-carboxamide

4-amino-N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-1,1-dioxothiane-4-carboxamide (PubChem CID 71569681) has the molecular formula C27H31ClF5N5O4S and a molecular weight of 652.09 g/mol. Its IUPAC name is 4-amino-N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-1,1-dioxothiane-4-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-1,1-dioxothiane-4-carboxamide
• PubChem CID: 71569681
• Molecular Formula: C27H31ClF5N5O4S
• Molecular Weight: 652.09 g/mol
• Exact Mass: 651.17
• IUPAC Name: 4-amino-N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-1,1-dioxothiane-4-carboxamide
• SMILES: NC1(C(=O)NCc2ccc(C(=O)Nc3ccc(Cl)cc3N3CCN(CCC(F)(F)F)CC3)c(F)c2F)CCS(=O)(=O)CC1
• InChI: InChI=1S/C27H31ClF5N5O4S/c28-18-2-4-20(21(15-18)38-11-9-37(10-12-38)8-5-27(31,32)33)36-24(39)19-3-1-17(22(29)23(19)30)16-35-25(40)26(34)6-13-43(41,42)14-7-26/h1-4,15H,5-14,16,34H2,(H,35,40)(H,36,39)
• InChIKey: VEXMYUKDKWIZQG-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 124.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.09
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-1,1-dioxothiane-4-carboxamide?

The IUPAC name of 4-amino-N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-1,1-dioxothiane-4-carboxamide (CID 71569681) is 4-amino-N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-1,1-dioxothiane-4-carboxamide.

What is the SMILES notation for 4-amino-N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-1,1-dioxothiane-4-carboxamide?

The canonical SMILES for 4-amino-N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-1,1-dioxothiane-4-carboxamide is NC1(C(=O)NCc2ccc(C(=O)Nc3ccc(Cl)cc3N3CCN(CCC(F)(F)F)CC3)c(F)c2F)CCS(=O)(=O)CC1.

What is the InChIKey of 4-amino-N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-1,1-dioxothiane-4-carboxamide?

The InChIKey is VEXMYUKDKWIZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF5N5O4S/c28-18-2-4-20(21(15-18)38-11-9-37(10-12-38)8-5-27(31,32)33)36-24(39)19-3-1-17(22(29)23(19)30)16-35-25(40)26(34)6-13-43(41,42)14-7-26/h1-4,15H,5-14,16,34H2,(H,35,40)(H,36,39).

What are the key properties of 4-amino-N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-1,1-dioxothiane-4-carboxamide?

4-amino-N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-1,1-dioxothiane-4-carboxamide has a molecular weight of 652.09 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 71569681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).