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

C30H33F5N6O2 — CID 138551579

IUPAC4-fluoro-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCO[C@@H](C)C4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H33F5N6O2/c1-17-14-41(15-18(2)39(17)4)27-11-25(32)23(20-12-36-29(37-13-20)40-7-8-43-19(3)16-40)10-26(27)38-28(42)22-6-5-21(31)9-24(22)30(33,34)35/h5-6,9-13,17-19H,7-8,14-16H2,1-4H3,(H,38,42)/t17-,18+,19-/m0/s1
InChIKeyYHRUDJMQAFXZEQ-OTWHNJEPSA-N
MW604.62 g/mol
LogP5.45
Rot. Bonds5

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

4-fluoro-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide (PubChem CID 138551579) has the molecular formula C30H33F5N6O2 and a molecular weight of 604.62 g/mol. Its IUPAC name is 4-fluoro-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide
PubChem CID138551579
Molecular FormulaC30H33F5N6O2
Molecular Weight604.62 g/mol
Exact Mass604.26
IUPAC Name4-fluoro-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCO[C@@H](C)C4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H33F5N6O2/c1-17-14-41(15-18(2)39(17)4)27-11-25(32)23(20-12-36-29(37-13-20)40-7-8-43-19(3)16-40)10-26(27)38-28(42)22-6-5-21(31)9-24(22)30(33,34)35/h5-6,9-13,17-19H,7-8,14-16H2,1-4H3,(H,38,42)/t17-,18+,19-/m0/s1
InChIKeyYHRUDJMQAFXZEQ-OTWHNJEPSA-N
XLogP5.45
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.62
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-fluoro-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide (CID 138551579) is 4-fluoro-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-fluoro-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCO[C@@H](C)C4)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-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is YHRUDJMQAFXZEQ-OTWHNJEPSA-N. The full InChI is InChI=1S/C30H33F5N6O2/c1-17-14-41(15-18(2)39(17)4)27-11-25(32)23(20-12-36-29(37-13-20)40-7-8-43-19(3)16-40)10-26(27)38-28(42)22-6-5-21(31)9-24(22)30(33,34)35/h5-6,9-13,17-19H,7-8,14-16H2,1-4H3,(H,38,42)/t17-,18+,19-/m0/s1.
What are the key properties of 4-fluoro-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
4-fluoro-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 604.62 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 138551579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).