1,1,1,3,3,3-hexafluoro-2-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;N-propan-2-ylacetamide

C32H38F6N4O2 — CID 142339768

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;N-propan-2-ylacetamide
SMILESCC(=O)NC(C)C.Cc1cc(CN2CCN(Cc3ccncc3)CC2)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H27F6N3O.C5H11NO/c1-19-16-21(18-36-14-12-35(13-15-36)17-20-8-10-34-11-9-20)2-7-24(19)22-3-5-23(6-4-22)25(37,26(28,29)30)27(31,32)33;1-4(2)6-5(3)7/h2-11,16,37H,12-15,17-18H2,1H3;4H,1-3H3,(H,6,7)
InChIKeyYIWDBDUPWPFTCN-UHFFFAOYSA-N
MW624.67 g/mol
LogP6.22
Rot. Bonds7

About 1,1,1,3,3,3-hexafluoro-2-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;N-propan-2-ylacetamide

1,1,1,3,3,3-hexafluoro-2-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;N-propan-2-ylacetamide (PubChem CID 142339768) has the molecular formula C32H38F6N4O2 and a molecular weight of 624.67 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;N-propan-2-ylacetamide.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;N-propan-2-ylacetamide
PubChem CID142339768
Molecular FormulaC32H38F6N4O2
Molecular Weight624.67 g/mol
Exact Mass624.29
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;N-propan-2-ylacetamide
SMILESCC(=O)NC(C)C.Cc1cc(CN2CCN(Cc3ccncc3)CC2)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H27F6N3O.C5H11NO/c1-19-16-21(18-36-14-12-35(13-15-36)17-20-8-10-34-11-9-20)2-7-24(19)22-3-5-23(6-4-22)25(37,26(28,29)30)27(31,32)33;1-4(2)6-5(3)7/h2-11,16,37H,12-15,17-18H2,1H3;4H,1-3H3,(H,6,7)
InChIKeyYIWDBDUPWPFTCN-UHFFFAOYSA-N
XLogP6.22
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.67
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1,1,1,3,3,3-hexafluoro-2-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;N-propan-2-ylacetamide with MolForge

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Launch Full Analysis

Related Compounds

SR2211
CID 51035449
1,1,1,3,3,3-Hexafluoro-2-(2-methyl-4'-((4-(pyridin-4-ylmethyl)piperazin-1-yl)methyl)-[1,1'-biphenyl]-4-yl)propan-2-ol
CID 51035446
1,1,1,3,3,3-Hexafluoro-2-(4'-((4-(1-(pyridin-4-yl)ethyl)piperazin-1-yl)methyl)-[1,1'-biphenyl]-4-yl)propan-2-ol
CID 71470550
1,1,1,3,3,3-Hexafluoro-2-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 71470724
US9802918, Example 26
CID 124089481
US9802918, Example 27
CID 124089491
Ethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
CID 134465472
ethyl 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
CID 134465491
2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
CID 168678894
2-[4-[[4-[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetic acid
CID 134465374
2-[1-[[4-[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl]acetic acid
CID 134465372
4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-N-propan-2-yl-1-(pyridin-4-ylmethyl)piperazine-2-carboxamide
CID 134465429

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;N-propan-2-ylacetamide?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;N-propan-2-ylacetamide (CID 142339768) is 1,1,1,3,3,3-hexafluoro-2-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;N-propan-2-ylacetamide.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;N-propan-2-ylacetamide?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;N-propan-2-ylacetamide is CC(=O)NC(C)C.Cc1cc(CN2CCN(Cc3ccncc3)CC2)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;N-propan-2-ylacetamide?
The InChIKey is YIWDBDUPWPFTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N3O.C5H11NO/c1-19-16-21(18-36-14-12-35(13-15-36)17-20-8-10-34-11-9-20)2-7-24(19)22-3-5-23(6-4-22)25(37,26(28,29)30)27(31,32)33;1-4(2)6-5(3)7/h2-11,16,37H,12-15,17-18H2,1H3;4H,1-3H3,(H,6,7).
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;N-propan-2-ylacetamide?
1,1,1,3,3,3-hexafluoro-2-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;N-propan-2-ylacetamide has a molecular weight of 624.67 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol;N-propan-2-ylacetamide is sourced from PubChem (CID 142339768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).