ethyl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate

C29H29F6N3O3 — CID 134465498

IUPACethyl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
InChIInChI=1S/C29H29F6N3O3/c1-2-41-26(39)25-19-37(15-16-38(25)18-21-11-13-36-14-12-21)17-20-3-5-22(6-4-20)23-7-9-24(10-8-23)27(40,28(30,31)32)29(33,34)35/h3-14,25,40H,2,15-19H2,1H3
InChIKeyVAELCSUNPLTDES-UHFFFAOYSA-N
MW581.56 g/mol
LogP5.31
Rot. Bonds8

About ethyl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate

ethyl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate (PubChem CID 134465498) has the molecular formula C29H29F6N3O3 and a molecular weight of 581.56 g/mol. Its IUPAC name is ethyl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate
PubChem CID134465498
Molecular FormulaC29H29F6N3O3
Molecular Weight581.56 g/mol
Exact Mass581.21
IUPAC Nameethyl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
InChIInChI=1S/C29H29F6N3O3/c1-2-41-26(39)25-19-37(15-16-38(25)18-21-11-13-36-14-12-21)17-20-3-5-22(6-4-20)23-7-9-24(10-8-23)27(40,28(30,31)32)29(33,34)35/h3-14,25,40H,2,15-19H2,1H3
InChIKeyVAELCSUNPLTDES-UHFFFAOYSA-N
XLogP5.31
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate?
The IUPAC name of ethyl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate (CID 134465498) is ethyl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate?
The canonical SMILES for ethyl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate is CCOC(=O)C1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.
What is the InChIKey of ethyl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate?
The InChIKey is VAELCSUNPLTDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F6N3O3/c1-2-41-26(39)25-19-37(15-16-38(25)18-21-11-13-36-14-12-21)17-20-3-5-22(6-4-20)23-7-9-24(10-8-23)27(40,28(30,31)32)29(33,34)35/h3-14,25,40H,2,15-19H2,1H3.
What are the key properties of ethyl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate?
ethyl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate has a molecular weight of 581.56 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate is sourced from PubChem (CID 134465498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).