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

C29H31F5N6O2 — CID 137376700

IUPAC3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cccc(F)c2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H31F5N6O2/c1-17-15-40(16-18(2)38(17)3)25-12-23(31)21(19-13-35-28(36-14-19)39-7-9-42-10-8-39)11-24(25)37-27(41)20-5-4-6-22(30)26(20)29(32,33)34/h4-6,11-14,17-18H,7-10,15-16H2,1-3H3,(H,37,41)/t17-,18+
InChIKeyOXFDXLFRAFTCOD-HDICACEKSA-N
MW590.60 g/mol
LogP5.06
Rot. Bonds5

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

3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide (PubChem CID 137376700) has the molecular formula C29H31F5N6O2 and a molecular weight of 590.60 g/mol. Its IUPAC name is 3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide
PubChem CID137376700
Molecular FormulaC29H31F5N6O2
Molecular Weight590.60 g/mol
Exact Mass590.24
IUPAC Name3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2cccc(F)c2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H31F5N6O2/c1-17-15-40(16-18(2)38(17)3)25-12-23(31)21(19-13-35-28(36-14-19)39-7-9-42-10-8-39)11-24(25)37-27(41)20-5-4-6-22(30)26(20)29(32,33)34/h4-6,11-14,17-18H,7-10,15-16H2,1-3H3,(H,37,41)/t17-,18+
InChIKeyOXFDXLFRAFTCOD-HDICACEKSA-N
XLogP5.06
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.60
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide (CID 137376700) is 3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 3-fluoro-N-[4-fluoro-5-(2-morpholin-4-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(N4CCOCC4)nc3)cc2NC(=O)c2cccc(F)c2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of 3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is OXFDXLFRAFTCOD-HDICACEKSA-N. The full InChI is InChI=1S/C29H31F5N6O2/c1-17-15-40(16-18(2)38(17)3)25-12-23(31)21(19-13-35-28(36-14-19)39-7-9-42-10-8-39)11-24(25)37-27(41)20-5-4-6-22(30)26(20)29(32,33)34/h4-6,11-14,17-18H,7-10,15-16H2,1-3H3,(H,37,41)/t17-,18+.
What are the key properties of 3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 590.60 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 137376700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).