1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-4-[(methylideneamino)-[(Z)-prop-1-enyl]amino]phenyl]methyl]piperazine-1-carboxylate

C19H21F7N4O2 — CID 156530475

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-4-[(methylideneamino)-[(Z)-prop-1-enyl]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESC=NN(/C=C\C)c1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1F
InChIInChI=1S/C19H21F7N4O2/c1-3-6-30(27-2)15-5-4-13(11-14(15)20)12-28-7-9-29(10-8-28)17(31)32-16(18(21,22)23)19(24,25)26/h3-6,11,16H,2,7-10,12H2,1H3/b6-3-
InChIKeyYNHDZTKSPRGAQA-UTCJRWHESA-N
MW470.39 g/mol
LogP4.53
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-4-[(methylideneamino)-[(Z)-prop-1-enyl]amino]phenyl]methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-4-[(methylideneamino)-[(Z)-prop-1-enyl]amino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 156530475) has the molecular formula C19H21F7N4O2 and a molecular weight of 470.39 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-4-[(methylideneamino)-[(Z)-prop-1-enyl]amino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-4-[(methylideneamino)-[(Z)-prop-1-enyl]amino]phenyl]methyl]piperazine-1-carboxylate
PubChem CID156530475
Molecular FormulaC19H21F7N4O2
Molecular Weight470.39 g/mol
Exact Mass470.16
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-4-[(methylideneamino)-[(Z)-prop-1-enyl]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESC=NN(/C=C\C)c1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1F
InChIInChI=1S/C19H21F7N4O2/c1-3-6-30(27-2)15-5-4-13(11-14(15)20)12-28-7-9-29(10-8-28)17(31)32-16(18(21,22)23)19(24,25)26/h3-6,11,16H,2,7-10,12H2,1H3/b6-3-
InChIKeyYNHDZTKSPRGAQA-UTCJRWHESA-N
XLogP4.53
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-4-[(methylideneamino)-[(Z)-prop-1-enyl]amino]phenyl]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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
4-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-methylbenzoyl]cyclohexane-1-carboxylic acid
CID 158324640
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-[(6-methyl-5-prop-1-enyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 123197097
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-[[4-(morpholin-4-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 122530048
(2S)-1-[5-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
CID 122530036
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 122530084
(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-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]piperazine-1-carboxylate
CID 156577413
ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68765124
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;hydrochloride
CID 134522559

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-4-[(methylideneamino)-[(Z)-prop-1-enyl]amino]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-4-[(methylideneamino)-[(Z)-prop-1-enyl]amino]phenyl]methyl]piperazine-1-carboxylate (CID 156530475) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-4-[(methylideneamino)-[(Z)-prop-1-enyl]amino]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-4-[(methylideneamino)-[(Z)-prop-1-enyl]amino]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-4-[(methylideneamino)-[(Z)-prop-1-enyl]amino]phenyl]methyl]piperazine-1-carboxylate is C=NN(/C=C\C)c1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-4-[(methylideneamino)-[(Z)-prop-1-enyl]amino]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is YNHDZTKSPRGAQA-UTCJRWHESA-N. The full InChI is InChI=1S/C19H21F7N4O2/c1-3-6-30(27-2)15-5-4-13(11-14(15)20)12-28-7-9-29(10-8-28)17(31)32-16(18(21,22)23)19(24,25)26/h3-6,11,16H,2,7-10,12H2,1H3/b6-3-.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-4-[(methylideneamino)-[(Z)-prop-1-enyl]amino]phenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-4-[(methylideneamino)-[(Z)-prop-1-enyl]amino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 470.39 g/mol, XLogP of 4.53, 6 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-[[3-fluoro-4-[(methylideneamino)-[(Z)-prop-1-enyl]amino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 156530475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).