1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(1-butoxycarbonylcyclopentyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate

C25H31ClF6N2O4 — CID 138746910

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(1-butoxycarbonylcyclopentyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)C1(c2cc(Cl)ccc2CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)CCCC1
InChIInChI=1S/C25H31ClF6N2O4/c1-2-3-14-37-21(35)23(8-4-5-9-23)19-15-18(26)7-6-17(19)16-33-10-12-34(13-11-33)22(36)38-20(24(27,28)29)25(30,31)32/h6-7,15,20H,2-5,8-14,16H2,1H3
InChIKeyZITCKTHEPVXXMC-UHFFFAOYSA-N
MW572.97 g/mol
LogP6.24
Rot. Bonds8

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(1-butoxycarbonylcyclopentyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(1-butoxycarbonylcyclopentyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate (PubChem CID 138746910) has the molecular formula C25H31ClF6N2O4 and a molecular weight of 572.97 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(1-butoxycarbonylcyclopentyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(1-butoxycarbonylcyclopentyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate
PubChem CID138746910
Molecular FormulaC25H31ClF6N2O4
Molecular Weight572.97 g/mol
Exact Mass572.19
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(1-butoxycarbonylcyclopentyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)C1(c2cc(Cl)ccc2CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)CCCC1
InChIInChI=1S/C25H31ClF6N2O4/c1-2-3-14-37-21(35)23(8-4-5-9-23)19-15-18(26)7-6-17(19)16-33-10-12-34(13-11-33)22(36)38-20(24(27,28)29)25(30,31)32/h6-7,15,20H,2-5,8-14,16H2,1H3
InChIKeyZITCKTHEPVXXMC-UHFFFAOYSA-N
XLogP6.24
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.97
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(4,4-dihydroxybutoxy)phenyl]methyl]piperazine-1-carboxylate
CID 134514876
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 4-[(4-chloro-2-cyclopentylphenyl)methyl]piperazine-1-carboxylate
CID 160735510
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[2-(1-hydroxyethyl)-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methyl]piperazine-1-carboxylate
CID 166650548
1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenyl]cyclopentane-1-carboxylic acid
CID 134365325
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657394
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(azetidine-1-carbonyl)-2-chlorophenyl]methyl]piperazine-1-carboxylate
CID 71656218
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-(2-acetamidobutylamino)-4-chlorophenyl]methyl]piperazine-1-carboxylate
CID 159829280
2-[2-[4-chloro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]ethoxy]acetic acid
CID 134496325
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-benzylpiperazine-1-carboxylate
CID 118098574

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(1-butoxycarbonylcyclopentyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(1-butoxycarbonylcyclopentyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate (CID 138746910) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(1-butoxycarbonylcyclopentyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(1-butoxycarbonylcyclopentyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(1-butoxycarbonylcyclopentyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate is CCCCOC(=O)C1(c2cc(Cl)ccc2CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)CCCC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(1-butoxycarbonylcyclopentyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate?
The InChIKey is ZITCKTHEPVXXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF6N2O4/c1-2-3-14-37-21(35)23(8-4-5-9-23)19-15-18(26)7-6-17(19)16-33-10-12-34(13-11-33)22(36)38-20(24(27,28)29)25(30,31)32/h6-7,15,20H,2-5,8-14,16H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(1-butoxycarbonylcyclopentyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(1-butoxycarbonylcyclopentyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate has a molecular weight of 572.97 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(1-butoxycarbonylcyclopentyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 138746910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).