4-fluoro-N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide

C29H32F5N7O — CID 137376849

IUPAC4-fluoro-N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCNCC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H32F5N7O/c1-17-15-41(16-18(2)39(17)3)26-12-24(31)22(19-13-36-28(37-14-19)40-8-6-35-7-9-40)11-25(26)38-27(42)21-5-4-20(30)10-23(21)29(32,33)34/h4-5,10-14,17-18,35H,6-9,15-16H2,1-3H3,(H,38,42)/t17-,18+
InChIKeyPHGWBZCYPVTWQV-HDICACEKSA-N
MW589.61 g/mol
LogP4.63
Rot. Bonds5

About 4-fluoro-N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide

4-fluoro-N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide (PubChem CID 137376849) has the molecular formula C29H32F5N7O and a molecular weight of 589.61 g/mol. Its IUPAC name is 4-fluoro-N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide
PubChem CID137376849
Molecular FormulaC29H32F5N7O
Molecular Weight589.61 g/mol
Exact Mass589.26
IUPAC Name4-fluoro-N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCNCC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H32F5N7O/c1-17-15-41(16-18(2)39(17)3)26-12-24(31)22(19-13-36-28(37-14-19)40-8-6-35-7-9-40)11-25(26)38-27(42)21-5-4-20(30)10-23(21)29(32,33)34/h4-5,10-14,17-18,35H,6-9,15-16H2,1-3H3,(H,38,42)/t17-,18+
InChIKeyPHGWBZCYPVTWQV-HDICACEKSA-N
XLogP4.63
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.61
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-fluoro-N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide (CID 137376849) is 4-fluoro-N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-fluoro-N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCNCC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of 4-fluoro-N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is PHGWBZCYPVTWQV-HDICACEKSA-N. The full InChI is InChI=1S/C29H32F5N7O/c1-17-15-41(16-18(2)39(17)3)26-12-24(31)22(19-13-36-28(37-14-19)40-8-6-35-7-9-40)11-25(26)38-27(42)21-5-4-20(30)10-23(21)29(32,33)34/h4-5,10-14,17-18,35H,6-9,15-16H2,1-3H3,(H,38,42)/t17-,18+.
What are the key properties of 4-fluoro-N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
4-fluoro-N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 589.61 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 137376849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).