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

C30H34F5N7O — CID 138551519

IUPAC4-fluoro-N-[4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C)CC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H34F5N7O/c1-18-16-42(17-19(2)40(18)4)27-13-25(32)23(20-14-36-29(37-15-20)41-9-7-39(3)8-10-41)12-26(27)38-28(43)22-6-5-21(31)11-24(22)30(33,34)35/h5-6,11-15,18-19H,7-10,16-17H2,1-4H3,(H,38,43)/t18-,19-/m0/s1
InChIKeyGWAUIRJYZIWNHS-OALUTQOASA-N
MW603.64 g/mol
LogP4.97
Rot. Bonds5

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

4-fluoro-N-[4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide (PubChem CID 138551519) has the molecular formula C30H34F5N7O and a molecular weight of 603.64 g/mol. Its IUPAC name is 4-fluoro-N-[4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide
PubChem CID138551519
Molecular FormulaC30H34F5N7O
Molecular Weight603.64 g/mol
Exact Mass603.27
IUPAC Name4-fluoro-N-[4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C)CC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H34F5N7O/c1-18-16-42(17-19(2)40(18)4)27-13-25(32)23(20-14-36-29(37-15-20)41-9-7-39(3)8-10-41)12-26(27)38-28(43)22-6-5-21(31)11-24(22)30(33,34)35/h5-6,11-15,18-19H,7-10,16-17H2,1-4H3,(H,38,43)/t18-,19-/m0/s1
InChIKeyGWAUIRJYZIWNHS-OALUTQOASA-N
XLogP4.97
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.64
LogP ≤ 54.97
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-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-fluoro-N-[4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide (CID 138551519) is 4-fluoro-N-[4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,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-methylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-fluoro-N-[4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide is C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C)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-methylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is GWAUIRJYZIWNHS-OALUTQOASA-N. The full InChI is InChI=1S/C30H34F5N7O/c1-18-16-42(17-19(2)40(18)4)27-13-25(32)23(20-14-36-29(37-15-20)41-9-7-39(3)8-10-41)12-26(27)38-28(43)22-6-5-21(31)11-24(22)30(33,34)35/h5-6,11-15,18-19H,7-10,16-17H2,1-4H3,(H,38,43)/t18-,19-/m0/s1.
What are the key properties of 4-fluoro-N-[4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
4-fluoro-N-[4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 603.64 g/mol, XLogP of 4.97, 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-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 138551519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).