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

C21H27ClF6N4O3 — CID 159829280

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(2-acetamidobutylamino)-4-chlorophenyl]methyl]piperazine-1-carboxylate
SMILESCCC(CNc1cc(Cl)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)NC(C)=O
InChIInChI=1S/C21H27ClF6N4O3/c1-3-16(30-13(2)33)11-29-17-10-15(22)5-4-14(17)12-31-6-8-32(9-7-31)19(34)35-18(20(23,24)25)21(26,27)28/h4-5,10,16,18,29H,3,6-9,11-12H2,1-2H3,(H,30,33)
InChIKeyNNGGFOCFDSAYLB-UHFFFAOYSA-N
MW532.91 g/mol
LogP4.41
Rot. Bonds8

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(2-acetamidobutylamino)-4-chlorophenyl]methyl]piperazine-1-carboxylate (PubChem CID 159829280) has the molecular formula C21H27ClF6N4O3 and a molecular weight of 532.91 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(2-acetamidobutylamino)-4-chlorophenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(2-acetamidobutylamino)-4-chlorophenyl]methyl]piperazine-1-carboxylate
PubChem CID159829280
Molecular FormulaC21H27ClF6N4O3
Molecular Weight532.91 g/mol
Exact Mass532.17
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(2-acetamidobutylamino)-4-chlorophenyl]methyl]piperazine-1-carboxylate
SMILESCCC(CNc1cc(Cl)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)NC(C)=O
InChIInChI=1S/C21H27ClF6N4O3/c1-3-16(30-13(2)33)11-29-17-10-15(22)5-4-14(17)12-31-6-8-32(9-7-31)19(34)35-18(20(23,24)25)21(26,27)28/h4-5,10,16,18,29H,3,6-9,11-12H2,1-2H3,(H,30,33)
InChIKeyNNGGFOCFDSAYLB-UHFFFAOYSA-N
XLogP4.41
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.91
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(2-acetamidobutylamino)-4-chlorophenyl]methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid
CID 134507789
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-chloro-2-(4,4-dihydroxybutoxy)phenyl]methyl]piperazine-1-carboxylate
CID 134514876
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
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-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
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657394
(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-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 134496469
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(azetidine-1-carbonyl)-2-chlorophenyl]methyl]piperazine-1-carboxylate
CID 71656218
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
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(1-butoxycarbonylcyclopentyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate
CID 138746910

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(2-acetamidobutylamino)-4-chlorophenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(2-acetamidobutylamino)-4-chlorophenyl]methyl]piperazine-1-carboxylate (CID 159829280) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(2-acetamidobutylamino)-4-chlorophenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(2-acetamidobutylamino)-4-chlorophenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(2-acetamidobutylamino)-4-chlorophenyl]methyl]piperazine-1-carboxylate is CCC(CNc1cc(Cl)ccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1)NC(C)=O.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(2-acetamidobutylamino)-4-chlorophenyl]methyl]piperazine-1-carboxylate?
The InChIKey is NNGGFOCFDSAYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClF6N4O3/c1-3-16(30-13(2)33)11-29-17-10-15(22)5-4-14(17)12-31-6-8-32(9-7-31)19(34)35-18(20(23,24)25)21(26,27)28/h4-5,10,16,18,29H,3,6-9,11-12H2,1-2H3,(H,30,33).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(2-acetamidobutylamino)-4-chlorophenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(2-acetamidobutylamino)-4-chlorophenyl]methyl]piperazine-1-carboxylate has a molecular weight of 532.91 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 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-(2-acetamidobutylamino)-4-chlorophenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 159829280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).