(2S)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylic acid

C28H27F6N3O3 — CID 134465446

IUPAC(2S)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylic acid
SMILESCc1cc(CN2CCN(Cc3ccncc3)C[C@H]2C(=O)O)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C28H27F6N3O3/c1-18-14-20(16-37-13-12-36(17-24(37)25(38)39)15-19-8-10-35-11-9-19)2-7-23(18)21-3-5-22(6-4-21)26(40,27(29,30)31)28(32,33)34/h2-11,14,24,40H,12-13,15-17H2,1H3,(H,38,39)/t24-/m0/s1
InChIKeySIMIWCAIVJVDLD-DEOSSOPVSA-N
MW567.53 g/mol
LogP5.14
Rot. Bonds7

About (2S)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylic acid

(2S)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylic acid (PubChem CID 134465446) has the molecular formula C28H27F6N3O3 and a molecular weight of 567.53 g/mol. Its IUPAC name is (2S)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylic acid
PubChem CID134465446
Molecular FormulaC28H27F6N3O3
Molecular Weight567.53 g/mol
Exact Mass567.20
IUPAC Name(2S)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylic acid
SMILESCc1cc(CN2CCN(Cc3ccncc3)C[C@H]2C(=O)O)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C28H27F6N3O3/c1-18-14-20(16-37-13-12-36(17-24(37)25(38)39)15-19-8-10-35-11-9-19)2-7-23(18)21-3-5-22(6-4-21)26(40,27(29,30)31)28(32,33)34/h2-11,14,24,40H,12-13,15-17H2,1H3,(H,38,39)/t24-/m0/s1
InChIKeySIMIWCAIVJVDLD-DEOSSOPVSA-N
XLogP5.14
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.53
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylic acid (CID 134465446) is (2S)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylic acid is Cc1cc(CN2CCN(Cc3ccncc3)C[C@H]2C(=O)O)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (2S)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylic acid?
The InChIKey is SIMIWCAIVJVDLD-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27F6N3O3/c1-18-14-20(16-37-13-12-36(17-24(37)25(38)39)15-19-8-10-35-11-9-19)2-7-23(18)21-3-5-22(6-4-21)26(40,27(29,30)31)28(32,33)34/h2-11,14,24,40H,12-13,15-17H2,1H3,(H,38,39)/t24-/m0/s1.
What are the key properties of (2S)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylic acid?
(2S)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylic acid has a molecular weight of 567.53 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 134465446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).