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

C26H29F3N4O — CID 58199743

IUPAC4-[3-[4-[3-[[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESC[C@H]1CN[C@@H](C(F)(F)F)CN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C26H29F3N4O/c1-18-15-31-24(26(27,28)29)17-33(18)16-20-5-2-6-21(14-20)23-12-13-30-25(32-23)7-3-4-19-8-10-22(34)11-9-19/h2,5-6,8-14,18,24,31,34H,3-4,7,15-17H2,1H3/t18-,24+/m0/s1
InChIKeyJLOBUPANCBWMCM-MHECFPHRSA-N
MW470.54 g/mol
LogP4.75
Rot. Bonds7

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

4-[3-[4-[3-[[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 58199743) has the molecular formula C26H29F3N4O and a molecular weight of 470.54 g/mol. Its IUPAC name is 4-[3-[4-[3-[[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name4-[3-[4-[3-[[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID58199743
Molecular FormulaC26H29F3N4O
Molecular Weight470.54 g/mol
Exact Mass470.23
IUPAC Name4-[3-[4-[3-[[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESC[C@H]1CN[C@@H](C(F)(F)F)CN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C26H29F3N4O/c1-18-15-31-24(26(27,28)29)17-33(18)16-20-5-2-6-21(14-20)23-12-13-30-25(32-23)7-3-4-19-8-10-22(34)11-9-19/h2,5-6,8-14,18,24,31,34H,3-4,7,15-17H2,1H3/t18-,24+/m0/s1
InChIKeyJLOBUPANCBWMCM-MHECFPHRSA-N
XLogP4.75
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-[4-[3-[[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-[[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 4-[3-[4-[3-[[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (CID 58199743) is 4-[3-[4-[3-[[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 4-[3-[4-[3-[[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 4-[3-[4-[3-[[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is C[C@H]1CN[C@@H](C(F)(F)F)CN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.
What is the InChIKey of 4-[3-[4-[3-[[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is JLOBUPANCBWMCM-MHECFPHRSA-N. The full InChI is InChI=1S/C26H29F3N4O/c1-18-15-31-24(26(27,28)29)17-33(18)16-20-5-2-6-21(14-20)23-12-13-30-25(32-23)7-3-4-19-8-10-22(34)11-9-19/h2,5-6,8-14,18,24,31,34H,3-4,7,15-17H2,1H3/t18-,24+/m0/s1.
What are the key properties of 4-[3-[4-[3-[[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
4-[3-[4-[3-[[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 470.54 g/mol, XLogP of 4.75, 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,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 58199743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).