4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide

C26H18ClF5N4O2 — CID 118307633

About 4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide

4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 118307633) has the molecular formula C26H18ClF5N4O2 and a molecular weight of 548.90 g/mol. Its IUPAC name is 4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
• PubChem CID: 118307633
• Molecular Formula: C26H18ClF5N4O2
• Molecular Weight: 548.90 g/mol
• Exact Mass: 548.10
• IUPAC Name: 4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
• SMILES: O=C(Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@@H](O)C(F)F)cc2)c1)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H18ClF5N4O2/c27-18-7-5-16(6-8-18)24(38)34-19-11-17(14-1-3-15(4-2-14)22(37)23(28)29)12-20(13-19)35-25-33-10-9-21(36-25)26(30,31)32/h1-13,22-23,37H,(H,34,38)(H,33,35,36)/t22-/m1/s1
• InChIKey: JBGFRQADHRYRAE-JOCHJYFZSA-N
• XLogP: 7.11
• TPSA: 87.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.90
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide?

The IUPAC name of 4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide (CID 118307633) is 4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide.

What is the SMILES notation for 4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide?

The canonical SMILES for 4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide is O=C(Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@@H](O)C(F)F)cc2)c1)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide?

The InChIKey is JBGFRQADHRYRAE-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H18ClF5N4O2/c27-18-7-5-16(6-8-18)24(38)34-19-11-17(14-1-3-15(4-2-14)22(37)23(28)29)12-20(13-19)35-25-33-10-9-21(36-25)26(30,31)32/h1-13,22-23,37H,(H,34,38)(H,33,35,36)/t22-/m1/s1.

What are the key properties of 4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide?

4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 548.90 g/mol, XLogP of 7.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 118307633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).