1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C25H27F9N4O4 — CID 138706610

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)Cn1ccc(-c2cc(C(F)(F)F)ccc2CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)n1
InChIInChI=1S/C25H27F9N4O4/c1-22(2,3)42-19(39)14-38-7-6-18(35-38)17-12-16(23(26,27)28)5-4-15(17)13-36-8-10-37(11-9-36)21(40)41-20(24(29,30)31)25(32,33)34/h4-7,12,20H,8-11,13-14H2,1-3H3
InChIKeyCBPIUTSNQFLAHC-UHFFFAOYSA-N
MW618.50 g/mol
LogP5.66
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 138706610) has the molecular formula C25H27F9N4O4 and a molecular weight of 618.50 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID138706610
Molecular FormulaC25H27F9N4O4
Molecular Weight618.50 g/mol
Exact Mass618.19
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)Cn1ccc(-c2cc(C(F)(F)F)ccc2CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)n1
InChIInChI=1S/C25H27F9N4O4/c1-22(2,3)42-19(39)14-38-7-6-18(35-38)17-12-16(23(26,27)28)5-4-15(17)13-36-8-10-37(11-9-36)21(40)41-20(24(29,30)31)25(32,33)34/h4-7,12,20H,8-11,13-14H2,1-3H3
InChIKeyCBPIUTSNQFLAHC-UHFFFAOYSA-N
XLogP5.66
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.50
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[3-(2-formyl-5-methylphenyl)pyrazol-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate
CID 158585963
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 134365443
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;hydrochloride
CID 134522559
(2R)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)anilino]propanoic acid
CID 134532368
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 167004507
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 134496469
(2S)-2-amino-3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]propanoic acid
CID 134496709
2-[3-[2-[[4-[3-(methylsulfanylamino)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]acetic acid
CID 145315576
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155512542
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[2-methyl-1-oxo-1-(1-propan-2-yloxycarbonyloxyethoxy)propan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 146257879

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 138706610) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)Cn1ccc(-c2cc(C(F)(F)F)ccc2CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)n1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is CBPIUTSNQFLAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F9N4O4/c1-22(2,3)42-19(39)14-38-7-6-18(35-38)17-12-16(23(26,27)28)5-4-15(17)13-36-8-10-37(11-9-36)21(40)41-20(24(29,30)31)25(32,33)34/h4-7,12,20H,8-11,13-14H2,1-3H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 618.50 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 138706610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).