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

C29H32F5N7O — CID 138542106

IUPACN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C)CC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C29H32F5N7O/c1-18-17-41(11-8-39(18)3)26-14-24(31)22(19-15-35-28(36-16-19)40-9-6-38(2)7-10-40)13-25(26)37-27(42)21-5-4-20(30)12-23(21)29(32,33)34/h4-5,12-16,18H,6-11,17H2,1-3H3,(H,37,42)/t18-/m0/s1
InChIKeyHVKIUSLOHGSPGV-SFHVURJKSA-N
MW589.61 g/mol
LogP4.59
Rot. Bonds5

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 138542106) has the molecular formula C29H32F5N7O and a molecular weight of 589.61 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
PubChem CID138542106
Molecular FormulaC29H32F5N7O
Molecular Weight589.61 g/mol
Exact Mass589.26
IUPAC NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C)CC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C29H32F5N7O/c1-18-17-41(11-8-39(18)3)26-14-24(31)22(19-15-35-28(36-16-19)40-9-6-38(2)7-10-40)13-25(26)37-27(42)21-5-4-20(30)12-23(21)29(32,33)34/h4-5,12-16,18H,6-11,17H2,1-3H3,(H,37,42)/t18-/m0/s1
InChIKeyHVKIUSLOHGSPGV-SFHVURJKSA-N
XLogP4.59
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.61
LogP ≤ 54.59
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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (CID 138542106) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide is C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C)CC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)CCN1C.
What is the InChIKey of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The InChIKey is HVKIUSLOHGSPGV-SFHVURJKSA-N. The full InChI is InChI=1S/C29H32F5N7O/c1-18-17-41(11-8-39(18)3)26-14-24(31)22(19-15-35-28(36-16-19)40-9-6-38(2)7-10-40)13-25(26)37-27(42)21-5-4-20(30)12-23(21)29(32,33)34/h4-5,12-16,18H,6-11,17H2,1-3H3,(H,37,42)/t18-/m0/s1.
What are the key properties of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 589.61 g/mol, XLogP of 4.59, 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-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 138542106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).