4-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-methylbenzoyl]cyclohexane-1-carboxylic acid

C24H28F6N2O5 — CID 158324640

IUPAC4-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-methylbenzoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C24H28F6N2O5/c1-14-2-3-15(12-18(14)19(33)16-4-6-17(7-5-16)20(34)35)13-31-8-10-32(11-9-31)22(36)37-21(23(25,26)27)24(28,29)30/h2-3,12,16-17,21H,4-11,13H2,1H3,(H,34,35)
InChIKeyGPGKECZJLHQFSB-UHFFFAOYSA-N
MW538.49 g/mol
LogP4.82
Rot. Bonds6

About 4-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-methylbenzoyl]cyclohexane-1-carboxylic acid

4-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-methylbenzoyl]cyclohexane-1-carboxylic acid (PubChem CID 158324640) has the molecular formula C24H28F6N2O5 and a molecular weight of 538.49 g/mol. Its IUPAC name is 4-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-methylbenzoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-methylbenzoyl]cyclohexane-1-carboxylic acid
PubChem CID158324640
Molecular FormulaC24H28F6N2O5
Molecular Weight538.49 g/mol
Exact Mass538.19
IUPAC Name4-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-methylbenzoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C24H28F6N2O5/c1-14-2-3-15(12-18(14)19(33)16-4-6-17(7-5-16)20(34)35)13-31-8-10-32(11-9-31)22(36)37-21(23(25,26)27)24(28,29)30/h2-3,12,16-17,21H,4-11,13H2,1H3,(H,34,35)
InChIKeyGPGKECZJLHQFSB-UHFFFAOYSA-N
XLogP4.82
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-methylbenzoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[2-methyl-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylic acid
CID 130455557
1-[2-methyl-5-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]pyrrolidine-3-carboxylic acid
CID 130455532
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
(2S)-1-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
CID 122530036
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-[[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 122530084
(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 122530003
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 159322921
carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-methyl-3-piperidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 161467741
2-[(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidin-3-yl]prop-2-enoic acid
CID 134365462
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-4-[(methylideneamino)-[(Z)-prop-1-enyl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 156530475
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 122549383

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-methylbenzoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-methylbenzoyl]cyclohexane-1-carboxylic acid (CID 158324640) is 4-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-methylbenzoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-methylbenzoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-methylbenzoyl]cyclohexane-1-carboxylic acid is Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1C(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-methylbenzoyl]cyclohexane-1-carboxylic acid?
The InChIKey is GPGKECZJLHQFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F6N2O5/c1-14-2-3-15(12-18(14)19(33)16-4-6-17(7-5-16)20(34)35)13-31-8-10-32(11-9-31)22(36)37-21(23(25,26)27)24(28,29)30/h2-3,12,16-17,21H,4-11,13H2,1H3,(H,34,35).
What are the key properties of 4-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-methylbenzoyl]cyclohexane-1-carboxylic acid?
4-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-methylbenzoyl]cyclohexane-1-carboxylic acid has a molecular weight of 538.49 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-methylbenzoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158324640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).