N-[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]-2,3-difluoro-4-[[(2-morpholin-4-ylacetyl)amino]methyl]benzamide

C27H31ClF5N5O3 — CID 71569343

About N-[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]-2,3-difluoro-4-[[(2-morpholin-4-ylacetyl)amino]methyl]benzamide

N-[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]-2,3-difluoro-4-[[(2-morpholin-4-ylacetyl)amino]methyl]benzamide (PubChem CID 71569343) has the molecular formula C27H31ClF5N5O3 and a molecular weight of 604.02 g/mol. Its IUPAC name is N-[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]-2,3-difluoro-4-[[(2-morpholin-4-ylacetyl)amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]-2,3-difluoro-4-[[(2-morpholin-4-ylacetyl)amino]methyl]benzamide
• PubChem CID: 71569343
• Molecular Formula: C27H31ClF5N5O3
• Molecular Weight: 604.02 g/mol
• Exact Mass: 603.20
• IUPAC Name: N-[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]-2,3-difluoro-4-[[(2-morpholin-4-ylacetyl)amino]methyl]benzamide
• SMILES: O=C(CN1CCOCC1)NCc1ccc(C(=O)Nc2ccc(Cl)cc2N2CCN(CCC(F)(F)F)CC2)c(F)c1F
• InChI: InChI=1S/C27H31ClF5N5O3/c28-19-2-4-21(22(15-19)38-9-7-36(8-10-38)6-5-27(31,32)33)35-26(40)20-3-1-18(24(29)25(20)30)16-34-23(39)17-37-11-13-41-14-12-37/h1-4,15H,5-14,16-17H2,(H,34,39)(H,35,40)
• InChIKey: ODRBOHDGJAOKAS-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.02
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]-2,3-difluoro-4-[[(2-morpholin-4-ylacetyl)amino]methyl]benzamide?

The IUPAC name of N-[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]-2,3-difluoro-4-[[(2-morpholin-4-ylacetyl)amino]methyl]benzamide (CID 71569343) is N-[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]-2,3-difluoro-4-[[(2-morpholin-4-ylacetyl)amino]methyl]benzamide.

What is the SMILES notation for N-[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]-2,3-difluoro-4-[[(2-morpholin-4-ylacetyl)amino]methyl]benzamide?

The canonical SMILES for N-[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]-2,3-difluoro-4-[[(2-morpholin-4-ylacetyl)amino]methyl]benzamide is O=C(CN1CCOCC1)NCc1ccc(C(=O)Nc2ccc(Cl)cc2N2CCN(CCC(F)(F)F)CC2)c(F)c1F.

What is the InChIKey of N-[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]-2,3-difluoro-4-[[(2-morpholin-4-ylacetyl)amino]methyl]benzamide?

The InChIKey is ODRBOHDGJAOKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF5N5O3/c28-19-2-4-21(22(15-19)38-9-7-36(8-10-38)6-5-27(31,32)33)35-26(40)20-3-1-18(24(29)25(20)30)16-34-23(39)17-37-11-13-41-14-12-37/h1-4,15H,5-14,16-17H2,(H,34,39)(H,35,40).

What are the key properties of N-[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]-2,3-difluoro-4-[[(2-morpholin-4-ylacetyl)amino]methyl]benzamide?

N-[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]-2,3-difluoro-4-[[(2-morpholin-4-ylacetyl)amino]methyl]benzamide has a molecular weight of 604.02 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]phenyl]-2,3-difluoro-4-[[(2-morpholin-4-ylacetyl)amino]methyl]benzamide is sourced from PubChem (CID 71569343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).