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

C26H28ClF5N6O3 — CID 71569851

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

N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-3-oxopiperazine-1-carboxamide (PubChem CID 71569851) has the molecular formula C26H28ClF5N6O3 and a molecular weight of 602.99 g/mol. Its IUPAC name is N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-3-oxopiperazine-1-carboxamide
• PubChem CID: 71569851
• Molecular Formula: C26H28ClF5N6O3
• Molecular Weight: 602.99 g/mol
• Exact Mass: 602.18
• IUPAC Name: N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-3-oxopiperazine-1-carboxamide
• SMILES: O=C1CN(C(=O)NCc2ccc(C(=O)Nc3ccc(Cl)cc3N3CCN(CCC(F)(F)F)CC3)c(F)c2F)CCN1
• InChI: InChI=1S/C26H28ClF5N6O3/c27-17-2-4-19(20(13-17)37-11-9-36(10-12-37)7-5-26(30,31)32)35-24(40)18-3-1-16(22(28)23(18)29)14-34-25(41)38-8-6-33-21(39)15-38/h1-4,13H,5-12,14-15H2,(H,33,39)(H,34,41)(H,35,40)
• InChIKey: QUZDVDCJCUURCJ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 97.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.99
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-3-oxopiperazine-1-carboxamide (CID 71569851) is N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-3-oxopiperazine-1-carboxamide.

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

The canonical SMILES for N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-3-oxopiperazine-1-carboxamide is O=C1CN(C(=O)NCc2ccc(C(=O)Nc3ccc(Cl)cc3N3CCN(CCC(F)(F)F)CC3)c(F)c2F)CCN1.

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

The InChIKey is QUZDVDCJCUURCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF5N6O3/c27-17-2-4-19(20(13-17)37-11-9-36(10-12-37)7-5-26(30,31)32)35-24(40)18-3-1-16(22(28)23(18)29)14-34-25(41)38-8-6-33-21(39)15-38/h1-4,13H,5-12,14-15H2,(H,33,39)(H,34,41)(H,35,40).

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

N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-3-oxopiperazine-1-carboxamide has a molecular weight of 602.99 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]carbamoyl]-2,3-difluorophenyl]methyl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 71569851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).