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

C28H27F6N3O3 — CID 134465374

IUPAC2-[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
SMILESO=C(O)CC1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
InChIInChI=1S/C28H27F6N3O3/c29-27(30,31)26(40,28(32,33)34)23-7-5-22(6-8-23)21-3-1-19(2-4-21)16-36-13-14-37(24(18-36)15-25(38)39)17-20-9-11-35-12-10-20/h1-12,24,40H,13-18H2,(H,38,39)
InChIKeyJMAVXVQURYYMGR-UHFFFAOYSA-N
MW567.53 g/mol
LogP5.22
Rot. Bonds8

About 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

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 (PubChem CID 134465374) has the molecular formula C28H27F6N3O3 and a molecular weight of 567.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID134465374
Molecular FormulaC28H27F6N3O3
Molecular Weight567.53 g/mol
Exact Mass567.20
IUPAC Name2-[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
SMILESO=C(O)CC1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
InChIInChI=1S/C28H27F6N3O3/c29-27(30,31)26(40,28(32,33)34)23-7-5-22(6-8-23)21-3-1-19(2-4-21)16-36-13-14-37(24(18-36)15-25(38)39)17-20-9-11-35-12-10-20/h1-12,24,40H,13-18H2,(H,38,39)
InChIKeyJMAVXVQURYYMGR-UHFFFAOYSA-N
XLogP5.22
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.53
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CC1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.
What is the InChIKey of 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?
The InChIKey is JMAVXVQURYYMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F6N3O3/c29-27(30,31)26(40,28(32,33)34)23-7-5-22(6-8-23)21-3-1-19(2-4-21)16-36-13-14-37(24(18-36)15-25(38)39)17-20-9-11-35-12-10-20/h1-12,24,40H,13-18H2,(H,38,39).
What are the key properties of 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?
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 has a molecular weight of 567.53 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134465374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).