4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol

C27H31F3N4O — CID 58199677

IUPAC4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol
SMILESC[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)c(C(F)(F)F)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C27H31F3N4O/c1-18-16-34(19(2)15-32-18)17-21-6-3-7-22(13-21)24-11-12-31-26(33-24)8-4-5-20-9-10-25(35)23(14-20)27(28,29)30/h3,6-7,9-14,18-19,32,35H,4-5,8,15-17H2,1-2H3/t18-,19-/m0/s1
InChIKeyYJKDBSGBLMAXKT-OALUTQOASA-N
MW484.57 g/mol
LogP5.23
Rot. Bonds7

About 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol

4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol (PubChem CID 58199677) has the molecular formula C27H31F3N4O and a molecular weight of 484.57 g/mol. Its IUPAC name is 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol
PubChem CID58199677
Molecular FormulaC27H31F3N4O
Molecular Weight484.57 g/mol
Exact Mass484.24
IUPAC Name4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol
SMILESC[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)c(C(F)(F)F)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C27H31F3N4O/c1-18-16-34(19(2)15-32-18)17-21-6-3-7-22(13-21)24-11-12-31-26(33-24)8-4-5-20-9-10-25(35)23(14-20)27(28,29)30/h3,6-7,9-14,18-19,32,35H,4-5,8,15-17H2,1-2H3/t18-,19-/m0/s1
InChIKeyYJKDBSGBLMAXKT-OALUTQOASA-N
XLogP5.23
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Crt 0066101
CID 136189563
2-Aminoquinazoline 27
CID 135399743
5-Fluoro-2-({[3-(Pyrimidin-2-Yl)pyridin-2-Yl]amino}methyl)phenol
CID 72376515
2-{4-[(Pyridin-3-ylmethyl)-amino]-quinazolin-2-yl}-phenol
CID 935994
5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol
CID 169452183
4-[4-(4-Fluorophenyl)-2-pyrimidinyl]benzenol
CID 1479911
2-(2,4-Dimethyl-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 9889622
4-(5-Hydroxy-2-methylanilino)-2-(4-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 9924317
4-(5-Hydroxy-2-methylanilino)-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 22732348
4-(5-Hydroxy-2-methylanilino)-2-(2-pyrazinyl)-6-trifluoromethylpyrimidine
CID 22732487
(s)-2-(4-(Pyrrolidin-3-ylamino)quinazolin-2-yl)-4-(trifluoromethyl)phenol
CID 135921414
4-Hydroxy-3-[4-(pyrimidin-2-ylmethylamino)quinazolin-2-yl]benzonitrile
CID 156783870

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol?
The IUPAC name of 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol (CID 58199677) is 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol.
What is the SMILES notation for 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol?
The canonical SMILES for 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol is C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)c(C(F)(F)F)c4)n3)c2)[C@@H](C)CN1.
What is the InChIKey of 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol?
The InChIKey is YJKDBSGBLMAXKT-OALUTQOASA-N. The full InChI is InChI=1S/C27H31F3N4O/c1-18-16-34(19(2)15-32-18)17-21-6-3-7-22(13-21)24-11-12-31-26(33-24)8-4-5-20-9-10-25(35)23(14-20)27(28,29)30/h3,6-7,9-14,18-19,32,35H,4-5,8,15-17H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol?
4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol has a molecular weight of 484.57 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol is sourced from PubChem (CID 58199677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).