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

C25H29F6N3O3 — CID 163950952

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-cyclohexa-1,3-dien-1-yl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C3=CC=CCC3)cc2N2CCOCC2)CC1
InChIInChI=1S/C25H29F6N3O3/c26-24(27,28)22(25(29,30)31)37-23(35)34-10-8-32(9-11-34)17-20-7-6-19(18-4-2-1-3-5-18)16-21(20)33-12-14-36-15-13-33/h1-2,4,6-7,16,22H,3,5,8-15,17H2
InChIKeyRZGLJXQKAQGYFY-UHFFFAOYSA-N
MW533.51 g/mol
LogP5.00
Rot. Bonds5

About 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

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 (PubChem CID 163950952) has the molecular formula C25H29F6N3O3 and a molecular weight of 533.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-cyclohexa-1,3-dien-1-yl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
PubChem CID163950952
Molecular FormulaC25H29F6N3O3
Molecular Weight533.51 g/mol
Exact Mass533.21
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-cyclohexa-1,3-dien-1-yl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C3=CC=CCC3)cc2N2CCOCC2)CC1
InChIInChI=1S/C25H29F6N3O3/c26-24(27,28)22(25(29,30)31)37-23(35)34-10-8-32(9-11-34)17-20-7-6-19(18-4-2-1-3-5-18)16-21(20)33-12-14-36-15-13-33/h1-2,4,6-7,16,22H,3,5,8-15,17H2
InChIKeyRZGLJXQKAQGYFY-UHFFFAOYSA-N
XLogP5.00
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 71656980
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-[[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
1,1,1,3,3,3-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
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(morpholin-4-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 122530048
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 4-[[2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 122549668
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155512542
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 122549383
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C3=CC=CCC3)cc2N2CCOCC2)CC1.
What is the InChIKey of 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?
The InChIKey is RZGLJXQKAQGYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F6N3O3/c26-24(27,28)22(25(29,30)31)37-23(35)34-10-8-32(9-11-34)17-20-7-6-19(18-4-2-1-3-5-18)16-21(20)33-12-14-36-15-13-33/h1-2,4,6-7,16,22H,3,5,8-15,17H2.
What are the key properties of 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?
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 has a molecular weight of 533.51 g/mol, XLogP of 5.00, 5 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-[(4-cyclohexa-1,3-dien-1-yl-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 163950952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).