2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetic acid

C30H31F6N3O2 — CID 165085969

IUPAC2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetic acid
SMILESCc1cc(CN2CCN(Cc3ccncc3)[C@@H](CC(=O)O)C2)ccc1-c1ccc(C(C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C30H31F6N3O2/c1-20-15-22(17-38-13-14-39(25(19-38)16-27(40)41)18-21-9-11-37-12-10-21)3-8-26(20)23-4-6-24(7-5-23)28(2,29(31,32)33)30(34,35)36/h3-12,15,25H,13-14,16-19H2,1-2H3,(H,40,41)/t25-/m0/s1
InChIKeyAPUJBOJGAIJLBA-VWLOTQADSA-N
MW579.59 g/mol
LogP6.60
Rot. Bonds8

About 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetic acid

2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetic acid (PubChem CID 165085969) has the molecular formula C30H31F6N3O2 and a molecular weight of 579.59 g/mol. Its IUPAC name is 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetic acid
PubChem CID165085969
Molecular FormulaC30H31F6N3O2
Molecular Weight579.59 g/mol
Exact Mass579.23
IUPAC Name2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetic acid
SMILESCc1cc(CN2CCN(Cc3ccncc3)[C@@H](CC(=O)O)C2)ccc1-c1ccc(C(C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C30H31F6N3O2/c1-20-15-22(17-38-13-14-39(25(19-38)16-27(40)41)18-21-9-11-37-12-10-21)3-8-26(20)23-4-6-24(7-5-23)28(2,29(31,32)33)30(34,35)36/h3-12,15,25H,13-14,16-19H2,1-2H3,(H,40,41)/t25-/m0/s1
InChIKeyAPUJBOJGAIJLBA-VWLOTQADSA-N
XLogP6.60
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.59
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetic acid (CID 165085969) is 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetic acid is Cc1cc(CN2CCN(Cc3ccncc3)[C@@H](CC(=O)O)C2)ccc1-c1ccc(C(C)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetic acid?
The InChIKey is APUJBOJGAIJLBA-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31F6N3O2/c1-20-15-22(17-38-13-14-39(25(19-38)16-27(40)41)18-21-9-11-37-12-10-21)3-8-26(20)23-4-6-24(7-5-23)28(2,29(31,32)33)30(34,35)36/h3-12,15,25H,13-14,16-19H2,1-2H3,(H,40,41)/t25-/m0/s1.
What are the key properties of 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetic acid?
2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetic acid has a molecular weight of 579.59 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetic acid is sourced from PubChem (CID 165085969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).