N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide

C30H33F5N6O2 — CID 138551337

IUPACN-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESC[C@@H]1CN(c2ncc(-c3cc(NC(=O)c4ccc(F)cc4C(F)(F)F)c(N4CCN(C)[C@@H](C)C4)cc3F)cn2)C[C@H](C)O1
InChIInChI=1S/C30H33F5N6O2/c1-17-14-40(8-7-39(17)4)27-11-25(32)23(20-12-36-29(37-13-20)41-15-18(2)43-19(3)16-41)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
InChIKeyJNEFXRAXVQTGTB-GBESFXJTSA-N
MW604.62 g/mol
LogP5.45
Rot. Bonds5

About N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide

N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 138551337) has the molecular formula C30H33F5N6O2 and a molecular weight of 604.62 g/mol. Its IUPAC name is N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide
PubChem CID138551337
Molecular FormulaC30H33F5N6O2
Molecular Weight604.62 g/mol
Exact Mass604.26
IUPAC NameN-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESC[C@@H]1CN(c2ncc(-c3cc(NC(=O)c4ccc(F)cc4C(F)(F)F)c(N4CCN(C)[C@@H](C)C4)cc3F)cn2)C[C@H](C)O1
InChIInChI=1S/C30H33F5N6O2/c1-17-14-40(8-7-39(17)4)27-11-25(32)23(20-12-36-29(37-13-20)41-15-18(2)43-19(3)16-41)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
InChIKeyJNEFXRAXVQTGTB-GBESFXJTSA-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

Analyze N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide with MolForge

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Related Compounds

CID 16116847
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CID 16118193
CID 16118193
CID 16118737
CID 16118737
CID 24823586
CID 24823586
CID 24823590
CID 24823590
CID 11526166
CID 11526166
CID 11627419
CID 11627419
CID 11642023
CID 11642023
CID 11713267
CID 11713267
CID 15950748
CID 15950748
CID 16109018
CID 16109018

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide (CID 138551337) is N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide is C[C@@H]1CN(c2ncc(-c3cc(NC(=O)c4ccc(F)cc4C(F)(F)F)c(N4CCN(C)[C@@H](C)C4)cc3F)cn2)C[C@H](C)O1.
What is the InChIKey of N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The InChIKey is JNEFXRAXVQTGTB-GBESFXJTSA-N. The full InChI is InChI=1S/C30H33F5N6O2/c1-17-14-40(8-7-39(17)4)27-11-25(32)23(20-12-36-29(37-13-20)41-15-18(2)43-19(3)16-41)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 N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-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 N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 138551337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).