1,1,1,2,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]methyl]piperazine-1-carboxylate

C21H26ClF7N4O2 — CID 130346054

IUPAC1,1,1,2,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OC(F)(C(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CCN(CCF)CC2)CC1
InChIInChI=1S/C21H26ClF7N4O2/c22-16-2-1-15(17(13-16)32-9-5-30(4-3-23)6-10-32)14-31-7-11-33(12-8-31)19(34)35-20(26,18(24)25)21(27,28)29/h1-2,13,18H,3-12,14H2
InChIKeyHWNWKIOTIMUZGE-UHFFFAOYSA-N
MW534.90 g/mol
LogP4.18
Rot. Bonds7

About 1,1,1,2,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]methyl]piperazine-1-carboxylate

1,1,1,2,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 130346054) has the molecular formula C21H26ClF7N4O2 and a molecular weight of 534.90 g/mol. Its IUPAC name is 1,1,1,2,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,2,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID130346054
Molecular FormulaC21H26ClF7N4O2
Molecular Weight534.90 g/mol
Exact Mass534.16
IUPAC Name1,1,1,2,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OC(F)(C(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CCN(CCF)CC2)CC1
InChIInChI=1S/C21H26ClF7N4O2/c22-16-2-1-15(17(13-16)32-9-5-30(4-3-23)6-10-32)14-31-7-11-33(12-8-31)19(34)35-20(26,18(24)25)21(27,28)29/h1-2,13,18H,3-12,14H2
InChIKeyHWNWKIOTIMUZGE-UHFFFAOYSA-N
XLogP4.18
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.90
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,1,1,2,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
azetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane
CID 160802155
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-[(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-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;hydrochloride
CID 134522559
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-trifluoropropan-2-yl 4-[[4-chloro-2-[(3S)-3-prop-2-ynoxypyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate
CID 122549670
1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 157339605
(4-chloropyrazol-1-yl)-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone
CID 118526712
tert-butyl 4-[[4-chloro-2-[3-(4-chlorobutanoylamino)pyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate
CID 145157492
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-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 134412839

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,2,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]methyl]piperazine-1-carboxylate (CID 130346054) is 1,1,1,2,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,2,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,2,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]methyl]piperazine-1-carboxylate is O=C(OC(F)(C(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CCN(CCF)CC2)CC1.
What is the InChIKey of 1,1,1,2,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is HWNWKIOTIMUZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF7N4O2/c22-16-2-1-15(17(13-16)32-9-5-30(4-3-23)6-10-32)14-31-7-11-33(12-8-31)19(34)35-20(26,18(24)25)21(27,28)29/h1-2,13,18H,3-12,14H2.
What are the key properties of 1,1,1,2,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]methyl]piperazine-1-carboxylate?
1,1,1,2,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 534.90 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 130346054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).