4-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid

C21H21ClF6N2O4 — CID 134496391

IUPAC4-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid
SMILESCC(C)(C#Cc1c(Cl)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C21H21ClF6N2O4/c1-19(2,17(31)32)7-6-14-13(4-3-5-15(14)22)12-29-8-10-30(11-9-29)18(33)34-16(20(23,24)25)21(26,27)28/h3-5,16H,8-12H2,1-2H3,(H,31,32)
InChIKeyKKRAHLBKYROSAL-UHFFFAOYSA-N
MW514.85 g/mol
LogP4.55
Rot. Bonds4

About 4-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid

4-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid (PubChem CID 134496391) has the molecular formula C21H21ClF6N2O4 and a molecular weight of 514.85 g/mol. Its IUPAC name is 4-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid.

Molecular Properties

Compound Name4-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid
PubChem CID134496391
Molecular FormulaC21H21ClF6N2O4
Molecular Weight514.85 g/mol
Exact Mass514.11
IUPAC Name4-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid
SMILESCC(C)(C#Cc1c(Cl)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C21H21ClF6N2O4/c1-19(2,17(31)32)7-6-14-13(4-3-5-15(14)22)12-29-8-10-30(11-9-29)18(33)34-16(20(23,24)25)21(26,27)28/h3-5,16H,8-12H2,1-2H3,(H,31,32)
InChIKeyKKRAHLBKYROSAL-UHFFFAOYSA-N
XLogP4.55
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.85
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid?
The IUPAC name of 4-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid (CID 134496391) is 4-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid.
What is the SMILES notation for 4-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid?
The canonical SMILES for 4-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid is CC(C)(C#Cc1c(Cl)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)C(=O)O.
What is the InChIKey of 4-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid?
The InChIKey is KKRAHLBKYROSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF6N2O4/c1-19(2,17(31)32)7-6-14-13(4-3-5-15(14)22)12-29-8-10-30(11-9-29)18(33)34-16(20(23,24)25)21(26,27)28/h3-5,16H,8-12H2,1-2H3,(H,31,32).
What are the key properties of 4-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid?
4-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid has a molecular weight of 514.85 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,2-dimethylbut-3-ynoic acid is sourced from PubChem (CID 134496391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).