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

C29H31F5N6O2 — CID 138551336

IUPACN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-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)CCO1
InChIInChI=1S/C29H31F5N6O2/c1-17-15-39(7-6-38(17)3)26-12-24(31)22(19-13-35-28(36-14-19)40-8-9-42-18(2)16-40)11-25(26)37-27(41)21-5-4-20(30)10-23(21)29(32,33)34/h4-5,10-14,17-18H,6-9,15-16H2,1-3H3,(H,37,41)/t17-,18-/m0/s1
InChIKeyICWHVNWEWUCKRA-ROUUACIJSA-N
MW590.60 g/mol
LogP5.06
Rot. Bonds5

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 138551336) has the molecular formula C29H31F5N6O2 and a molecular weight of 590.60 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
PubChem CID138551336
Molecular FormulaC29H31F5N6O2
Molecular Weight590.60 g/mol
Exact Mass590.24
IUPAC NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-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)CCO1
InChIInChI=1S/C29H31F5N6O2/c1-17-15-39(7-6-38(17)3)26-12-24(31)22(19-13-35-28(36-14-19)40-8-9-42-18(2)16-40)11-25(26)37-27(41)21-5-4-20(30)10-23(21)29(32,33)34/h4-5,10-14,17-18H,6-9,15-16H2,1-3H3,(H,37,41)/t17-,18-/m0/s1
InChIKeyICWHVNWEWUCKRA-ROUUACIJSA-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 N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (CID 138551336) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-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)CCO1.
What is the InChIKey of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The InChIKey is ICWHVNWEWUCKRA-ROUUACIJSA-N. The full InChI is InChI=1S/C29H31F5N6O2/c1-17-15-39(7-6-38(17)3)26-12-24(31)22(19-13-35-28(36-14-19)40-8-9-42-18(2)16-40)11-25(26)37-27(41)21-5-4-20(30)10-23(21)29(32,33)34/h4-5,10-14,17-18H,6-9,15-16H2,1-3H3,(H,37,41)/t17-,18-/m0/s1.
What are the key properties of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-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 N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 138551336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).