1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate

C38H44ClF13N6O6 — CID 158127582

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(N3CCOCC3)cc2Cl)CC1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cccc(F)c2N2CCOCC2)CC1
InChIInChI=1S/C19H22ClF6N3O3.C19H22F7N3O3/c20-15-11-14(28-7-9-31-10-8-28)2-1-13(15)12-27-3-5-29(6-4-27)17(30)32-16(18(21,22)23)19(24,25)26;20-14-3-1-2-13(15(14)28-8-10-31-11-9-28)12-27-4-6-29(7-5-27)17(30)32-16(18(21,22)23)19(24,25)26/h1-2,11,16H,3-10,12H2;1-3,16H,4-12H2
InChIKeyFSJIYLGYAGYBIM-UHFFFAOYSA-N
MW963.23 g/mol
LogP7.33
Rot. Bonds8

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 158127582) has the molecular formula C38H44ClF13N6O6 and a molecular weight of 963.23 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
PubChem CID158127582
Molecular FormulaC38H44ClF13N6O6
Molecular Weight963.23 g/mol
Exact Mass962.28
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(N3CCOCC3)cc2Cl)CC1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cccc(F)c2N2CCOCC2)CC1
InChIInChI=1S/C19H22ClF6N3O3.C19H22F7N3O3/c20-15-11-14(28-7-9-31-10-8-28)2-1-13(15)12-27-3-5-29(6-4-27)17(30)32-16(18(21,22)23)19(24,25)26;20-14-3-1-2-13(15(14)28-8-10-31-11-9-28)12-27-4-6-29(7-5-27)17(30)32-16(18(21,22)23)19(24,25)26/h1-2,11,16H,3-10,12H2;1-3,16H,4-12H2
InChIKeyFSJIYLGYAGYBIM-UHFFFAOYSA-N
XLogP7.33
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.23
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 71656980
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-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 71657501
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-methoxy-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657184
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 2-[[2-morpholin-4-yl-3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 86566728
1,1,1,3,3,3-hexachloropropan-2-yl (2S)-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 141489700
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-cyclohexa-1,3-dien-1-yl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 163950952
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(morpholin-4-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 122530048
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenyl]morpholine-3-carboxylic acid
CID 122549421
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-methyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 71657077

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate (CID 158127582) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(N3CCOCC3)cc2Cl)CC1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cccc(F)c2N2CCOCC2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is FSJIYLGYAGYBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF6N3O3.C19H22F7N3O3/c20-15-11-14(28-7-9-31-10-8-28)2-1-13(15)12-27-3-5-29(6-4-27)17(30)32-16(18(21,22)23)19(24,25)26;20-14-3-1-2-13(15(14)28-8-10-31-11-9-28)12-27-4-6-29(7-5-27)17(30)32-16(18(21,22)23)19(24,25)26/h1-2,11,16H,3-10,12H2;1-3,16H,4-12H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 963.23 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 158127582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).