tert-butyl 4-[(Z)-1-[3-carbamoyl-5-(2,4-difluorophenyl)-2-methylphenyl]prop-1-enyl]piperidine-1-carboxylate

C27H32F2N2O3 — CID 71048922

IUPACtert-butyl 4-[(Z)-1-[3-carbamoyl-5-(2,4-difluorophenyl)-2-methylphenyl]prop-1-enyl]piperidine-1-carboxylate
SMILESC/C=C(\c1cc(-c2ccc(F)cc2F)cc(C(N)=O)c1C)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H32F2N2O3/c1-6-20(17-9-11-31(12-10-17)26(33)34-27(3,4)5)22-13-18(14-23(16(22)2)25(30)32)21-8-7-19(28)15-24(21)29/h6-8,13-15,17H,9-12H2,1-5H3,(H2,30,32)/b20-6-
InChIKeyZLHNIWZWFOTBCM-IOXNKQMXSA-N
MW470.56 g/mol
LogP6.09
Rot. Bonds4

About tert-butyl 4-[(Z)-1-[3-carbamoyl-5-(2,4-difluorophenyl)-2-methylphenyl]prop-1-enyl]piperidine-1-carboxylate

tert-butyl 4-[(Z)-1-[3-carbamoyl-5-(2,4-difluorophenyl)-2-methylphenyl]prop-1-enyl]piperidine-1-carboxylate (PubChem CID 71048922) has the molecular formula C27H32F2N2O3 and a molecular weight of 470.56 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-1-[3-carbamoyl-5-(2,4-difluorophenyl)-2-methylphenyl]prop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-1-[3-carbamoyl-5-(2,4-difluorophenyl)-2-methylphenyl]prop-1-enyl]piperidine-1-carboxylate
PubChem CID71048922
Molecular FormulaC27H32F2N2O3
Molecular Weight470.56 g/mol
Exact Mass470.24
IUPAC Nametert-butyl 4-[(Z)-1-[3-carbamoyl-5-(2,4-difluorophenyl)-2-methylphenyl]prop-1-enyl]piperidine-1-carboxylate
SMILESC/C=C(\c1cc(-c2ccc(F)cc2F)cc(C(N)=O)c1C)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H32F2N2O3/c1-6-20(17-9-11-31(12-10-17)26(33)34-27(3,4)5)22-13-18(14-23(16(22)2)25(30)32)21-8-7-19(28)15-24(21)29/h6-8,13-15,17H,9-12H2,1-5H3,(H2,30,32)/b20-6-
InChIKeyZLHNIWZWFOTBCM-IOXNKQMXSA-N
XLogP6.09
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[(Z)-1-[3-carbamoyl-5-(2,4-difluorophenyl)-2-methylphenyl]prop-1-enyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[4-(2,4-difluorophenyl)phenyl]sulfanylpropan-2-yl]piperidine-1-carboxylate
CID 155231667
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CID 9209463
5-(2,4-difluorophenyl)-3-iodo-2-methylbenzamide
CID 58922344
tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate
CID 107091958
tert-butyl 4-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 17421893
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[3-fluoro-4-[5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170665462
tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
CID 58539966
tert-butyl 4-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)prop-1-enyl]piperidine-1-carboxylate
CID 123447566
tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate
CID 168514807
1-O-tert-butyl 4-O-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8924883
tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-1-[3-carbamoyl-5-(2,4-difluorophenyl)-2-methylphenyl]prop-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(Z)-1-[3-carbamoyl-5-(2,4-difluorophenyl)-2-methylphenyl]prop-1-enyl]piperidine-1-carboxylate (CID 71048922) is tert-butyl 4-[(Z)-1-[3-carbamoyl-5-(2,4-difluorophenyl)-2-methylphenyl]prop-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(Z)-1-[3-carbamoyl-5-(2,4-difluorophenyl)-2-methylphenyl]prop-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(Z)-1-[3-carbamoyl-5-(2,4-difluorophenyl)-2-methylphenyl]prop-1-enyl]piperidine-1-carboxylate is C/C=C(\c1cc(-c2ccc(F)cc2F)cc(C(N)=O)c1C)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(Z)-1-[3-carbamoyl-5-(2,4-difluorophenyl)-2-methylphenyl]prop-1-enyl]piperidine-1-carboxylate?
The InChIKey is ZLHNIWZWFOTBCM-IOXNKQMXSA-N. The full InChI is InChI=1S/C27H32F2N2O3/c1-6-20(17-9-11-31(12-10-17)26(33)34-27(3,4)5)22-13-18(14-23(16(22)2)25(30)32)21-8-7-19(28)15-24(21)29/h6-8,13-15,17H,9-12H2,1-5H3,(H2,30,32)/b20-6-.
What are the key properties of tert-butyl 4-[(Z)-1-[3-carbamoyl-5-(2,4-difluorophenyl)-2-methylphenyl]prop-1-enyl]piperidine-1-carboxylate?
tert-butyl 4-[(Z)-1-[3-carbamoyl-5-(2,4-difluorophenyl)-2-methylphenyl]prop-1-enyl]piperidine-1-carboxylate has a molecular weight of 470.56 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-1-[3-carbamoyl-5-(2,4-difluorophenyl)-2-methylphenyl]prop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 71048922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).