N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide

C30H28ClF6N7O2 — CID 72705127

About N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide

N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide (PubChem CID 72705127) has the molecular formula C30H28ClF6N7O2 and a molecular weight of 668.04 g/mol. Its IUPAC name is N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide
• PubChem CID: 72705127
• Molecular Formula: C30H28ClF6N7O2
• Molecular Weight: 668.04 g/mol
• Exact Mass: 667.19
• IUPAC Name: N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide
• SMILES: Cc1cc(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc(Nc2ncc(C(=O)Nc3c(Cl)cccc3C(F)(F)F)o2)n1
• InChI: InChI=1S/C30H28ClF6N7O2/c1-17-12-20(40-19-7-6-18(22(13-19)30(35,36)37)16-44-10-8-43(2)9-11-44)14-25(39-17)41-28-38-15-24(46-28)27(45)42-26-21(29(32,33)34)4-3-5-23(26)31/h3-7,12-15H,8-11,16H2,1-2H3,(H,42,45)(H2,38,39,40,41)
• InChIKey: HCEHRJOUXWVEIZ-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 98.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.04
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide (CID 72705127) is N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide is Cc1cc(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc(Nc2ncc(C(=O)Nc3c(Cl)cccc3C(F)(F)F)o2)n1.

What is the InChIKey of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide?

The InChIKey is HCEHRJOUXWVEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF6N7O2/c1-17-12-20(40-19-7-6-18(22(13-19)30(35,36)37)16-44-10-8-43(2)9-11-44)14-25(39-17)41-28-38-15-24(46-28)27(45)42-26-21(29(32,33)34)4-3-5-23(26)31/h3-7,12-15H,8-11,16H2,1-2H3,(H,42,45)(H2,38,39,40,41).

What are the key properties of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide?

N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide has a molecular weight of 668.04 g/mol, XLogP of 7.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 72705127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).