1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenyl]cyclopentane-1-carboxylic acid

C22H26F6N2O4 — CID 134365325

IUPAC1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenyl]cyclopentane-1-carboxylic acid
SMILESCc1cccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c1C1(C(=O)O)CCCC1
InChIInChI=1S/C22H26F6N2O4/c1-14-5-4-6-15(16(14)20(18(31)32)7-2-3-8-20)13-29-9-11-30(12-10-29)19(33)34-17(21(23,24)25)22(26,27)28/h4-6,17H,2-3,7-13H2,1H3,(H,31,32)
InChIKeyUNYSXKHNNHRTNQ-UHFFFAOYSA-N
MW496.45 g/mol
LogP4.64
Rot. Bonds5

About 1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenyl]cyclopentane-1-carboxylic acid

1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenyl]cyclopentane-1-carboxylic acid (PubChem CID 134365325) has the molecular formula C22H26F6N2O4 and a molecular weight of 496.45 g/mol. Its IUPAC name is 1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenyl]cyclopentane-1-carboxylic acid
PubChem CID134365325
Molecular FormulaC22H26F6N2O4
Molecular Weight496.45 g/mol
Exact Mass496.18
IUPAC Name1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenyl]cyclopentane-1-carboxylic acid
SMILESCc1cccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c1C1(C(=O)O)CCCC1
InChIInChI=1S/C22H26F6N2O4/c1-14-5-4-6-15(16(14)20(18(31)32)7-2-3-8-20)13-29-9-11-30(12-10-29)19(33)34-17(21(23,24)25)22(26,27)28/h4-6,17H,2-3,7-13H2,1H3,(H,31,32)
InChIKeyUNYSXKHNNHRTNQ-UHFFFAOYSA-N
XLogP4.64
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]oxyphenyl]methyl]piperazine-1-carboxylate;1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]cyclopropane-1-carboxylic acid
CID 159307637
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
1-[[2,3-difluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]methyl]cyclopentane-1-carboxylic acid
CID 134496370
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(1-butoxycarbonylcyclopentyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate
CID 138746910
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 71656980
4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbutanoic acid
CID 167004673
(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid
CID 152812921
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 155070841
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657394
3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid
CID 134507789
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-methylphenyl)sulfanylpiperazine-1-carboxylate
CID 123818864
tert-butyl 2-[2-fluoro-6-(piperazin-1-ylmethyl)phenoxy]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 159819109

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenyl]cyclopentane-1-carboxylic acid (CID 134365325) is 1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenyl]cyclopentane-1-carboxylic acid is Cc1cccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c1C1(C(=O)O)CCCC1.
What is the InChIKey of 1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenyl]cyclopentane-1-carboxylic acid?
The InChIKey is UNYSXKHNNHRTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6N2O4/c1-14-5-4-6-15(16(14)20(18(31)32)7-2-3-8-20)13-29-9-11-30(12-10-29)19(33)34-17(21(23,24)25)22(26,27)28/h4-6,17H,2-3,7-13H2,1H3,(H,31,32).
What are the key properties of 1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenyl]cyclopentane-1-carboxylic acid?
1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenyl]cyclopentane-1-carboxylic acid has a molecular weight of 496.45 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 134365325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).