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

C31H35F5N6O2 — CID 137376762

IUPAC4-fluoro-N-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCC(C)(O)CC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H35F5N6O2/c1-18-16-42(17-19(2)40(18)4)27-13-25(33)23(20-14-37-29(38-15-20)41-9-7-30(3,44)8-10-41)12-26(27)39-28(43)22-6-5-21(32)11-24(22)31(34,35)36/h5-6,11-15,18-19,44H,7-10,16-17H2,1-4H3,(H,39,43)/t18-,19+
InChIKeyXGLNLFUCFFWRFI-KDURUIRLSA-N
MW618.65 g/mol
LogP5.57
Rot. Bonds5

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

4-fluoro-N-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide (PubChem CID 137376762) has the molecular formula C31H35F5N6O2 and a molecular weight of 618.65 g/mol. Its IUPAC name is 4-fluoro-N-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-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-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide
PubChem CID137376762
Molecular FormulaC31H35F5N6O2
Molecular Weight618.65 g/mol
Exact Mass618.27
IUPAC Name4-fluoro-N-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCC(C)(O)CC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H35F5N6O2/c1-18-16-42(17-19(2)40(18)4)27-13-25(33)23(20-14-37-29(38-15-20)41-9-7-30(3,44)8-10-41)12-26(27)39-28(43)22-6-5-21(32)11-24(22)31(34,35)36/h5-6,11-15,18-19,44H,7-10,16-17H2,1-4H3,(H,39,43)/t18-,19+
InChIKeyXGLNLFUCFFWRFI-KDURUIRLSA-N
XLogP5.57
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.65
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-fluoro-N-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-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-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide (CID 137376762) is 4-fluoro-N-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-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-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-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-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCC(C)(O)CC4)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-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is XGLNLFUCFFWRFI-KDURUIRLSA-N. The full InChI is InChI=1S/C31H35F5N6O2/c1-18-16-42(17-19(2)40(18)4)27-13-25(33)23(20-14-37-29(38-15-20)41-9-7-30(3,44)8-10-41)12-26(27)39-28(43)22-6-5-21(32)11-24(22)31(34,35)36/h5-6,11-15,18-19,44H,7-10,16-17H2,1-4H3,(H,39,43)/t18-,19+.
What are the key properties of 4-fluoro-N-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
4-fluoro-N-[4-fluoro-5-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 618.65 g/mol, XLogP of 5.57, 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-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 137376762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).