N-[3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-6-(3,4-dimethylpiperazin-1-yl)-2,4-difluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide

C31H33F6N5O2 — CID 155355054

About N-[3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-6-(3,4-dimethylpiperazin-1-yl)-2,4-difluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide

N-[3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-6-(3,4-dimethylpiperazin-1-yl)-2,4-difluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 155355054) has the molecular formula C31H33F6N5O2 and a molecular weight of 621.63 g/mol. Its IUPAC name is N-[3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-6-(3,4-dimethylpiperazin-1-yl)-2,4-difluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-6-(3,4-dimethylpiperazin-1-yl)-2,4-difluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide
• PubChem CID: 155355054
• Molecular Formula: C31H33F6N5O2
• Molecular Weight: 621.63 g/mol
• Exact Mass: 621.25
• IUPAC Name: N-[3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-6-(3,4-dimethylpiperazin-1-yl)-2,4-difluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide
• SMILES: CC1CN(c2cc(F)c(-c3ccc(N4C[C@@H](C)O[C@@H](C)C4)nc3)c(F)c2NC(=O)c2ccc(F)cc2C(F)(F)F)CCN1C
• InChI: InChI=1S/C31H33F6N5O2/c1-17-14-41(10-9-40(17)4)25-12-24(33)27(20-5-8-26(38-13-20)42-15-18(2)44-19(3)16-42)28(34)29(25)39-30(43)22-7-6-21(32)11-23(22)31(35,36)37/h5-8,11-13,17-19H,9-10,14-16H2,1-4H3,(H,39,43)/t17?,18-,19+
• InChIKey: UTOYUXBOUBUVNO-YQQQUEKLSA-N
• XLogP: 6.19
• TPSA: 60.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.63
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-6-(3,4-dimethylpiperazin-1-yl)-2,4-difluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-6-(3,4-dimethylpiperazin-1-yl)-2,4-difluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide (CID 155355054) is N-[3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-6-(3,4-dimethylpiperazin-1-yl)-2,4-difluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-6-(3,4-dimethylpiperazin-1-yl)-2,4-difluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-6-(3,4-dimethylpiperazin-1-yl)-2,4-difluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide is CC1CN(c2cc(F)c(-c3ccc(N4C[C@@H](C)O[C@@H](C)C4)nc3)c(F)c2NC(=O)c2ccc(F)cc2C(F)(F)F)CCN1C.

What is the InChIKey of N-[3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-6-(3,4-dimethylpiperazin-1-yl)-2,4-difluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide?

The InChIKey is UTOYUXBOUBUVNO-YQQQUEKLSA-N. The full InChI is InChI=1S/C31H33F6N5O2/c1-17-14-41(10-9-40(17)4)25-12-24(33)27(20-5-8-26(38-13-20)42-15-18(2)44-19(3)16-42)28(34)29(25)39-30(43)22-7-6-21(32)11-23(22)31(35,36)37/h5-8,11-13,17-19H,9-10,14-16H2,1-4H3,(H,39,43)/t17?,18-,19+.

What are the key properties of N-[3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-6-(3,4-dimethylpiperazin-1-yl)-2,4-difluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide?

N-[3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-6-(3,4-dimethylpiperazin-1-yl)-2,4-difluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 621.63 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-6-(3,4-dimethylpiperazin-1-yl)-2,4-difluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 155355054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).