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

C29H28F6N3O3- — CID 168678894

IUPAC2-[(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
SMILESCc1cc(CN2CCN(Cc3ccncc3)[C@@H](CC(=O)[O-])C2)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C29H29F6N3O3/c1-19-14-21(16-37-12-13-38(24(18-37)15-26(39)40)17-20-8-10-36-11-9-20)2-7-25(19)22-3-5-23(6-4-22)27(41,28(30,31)32)29(33,34)35/h2-11,14,24,41H,12-13,15-18H2,1H3,(H,39,40)/p-1/t24-/m0/s1
InChIKeyDNRQYNYSRNRKME-DEOSSOPVSA-M
MW580.55 g/mol
LogP4.20
Rot. Bonds8

About 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

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 (PubChem CID 168678894) has the molecular formula C29H28F6N3O3- and a molecular weight of 580.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID168678894
Molecular FormulaC29H28F6N3O3-
Molecular Weight580.55 g/mol
Exact Mass580.20
IUPAC Name2-[(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
SMILESCc1cc(CN2CCN(Cc3ccncc3)[C@@H](CC(=O)[O-])C2)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C29H29F6N3O3/c1-19-14-21(16-37-12-13-38(24(18-37)15-26(39)40)17-20-8-10-36-11-9-20)2-7-25(19)22-3-5-23(6-4-22)27(41,28(30,31)32)29(33,34)35/h2-11,14,24,41H,12-13,15-18H2,1H3,(H,39,40)/p-1/t24-/m0/s1
InChIKeyDNRQYNYSRNRKME-DEOSSOPVSA-M
XLogP4.20
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CN2CCN(Cc3ccncc3)[C@@H](CC(=O)[O-])C2)ccc1-c1ccc(C(O)(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-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?
The InChIKey is DNRQYNYSRNRKME-DEOSSOPVSA-M. The full InChI is InChI=1S/C29H29F6N3O3/c1-19-14-21(16-37-12-13-38(24(18-37)15-26(39)40)17-20-8-10-36-11-9-20)2-7-25(19)22-3-5-23(6-4-22)27(41,28(30,31)32)29(33,34)35/h2-11,14,24,41H,12-13,15-18H2,1H3,(H,39,40)/p-1/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 580.55 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate is sourced from PubChem (CID 168678894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).