tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylimino]-2,5-dihydropyridin-5-yl]cyclohexyl]carbamate

C24H32F2N4O3 — CID 91540148

IUPACtert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylimino]-2,5-dihydropyridin-5-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(C2C=C(F)CN(C(N)=O)/C2=N\Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H32F2N4O3/c1-24(2,3)33-23(32)29-19-10-6-16(7-11-19)20-12-18(26)14-30(22(27)31)21(20)28-13-15-4-8-17(25)9-5-15/h4-5,8-9,12,16,19-20H,6-7,10-11,13-14H2,1-3H3,(H2,27,31)(H,29,32)/b28-21-
InChIKeyBGPXPOMAOBYSRI-HFTWOUSFSA-N
MW462.54 g/mol
LogP4.67
Rot. Bonds4

About tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylimino]-2,5-dihydropyridin-5-yl]cyclohexyl]carbamate

tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylimino]-2,5-dihydropyridin-5-yl]cyclohexyl]carbamate (PubChem CID 91540148) has the molecular formula C24H32F2N4O3 and a molecular weight of 462.54 g/mol. Its IUPAC name is tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylimino]-2,5-dihydropyridin-5-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylimino]-2,5-dihydropyridin-5-yl]cyclohexyl]carbamate
PubChem CID91540148
Molecular FormulaC24H32F2N4O3
Molecular Weight462.54 g/mol
Exact Mass462.24
IUPAC Nametert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylimino]-2,5-dihydropyridin-5-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(C2C=C(F)CN(C(N)=O)/C2=N\Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H32F2N4O3/c1-24(2,3)33-23(32)29-19-10-6-16(7-11-19)20-12-18(26)14-30(22(27)31)21(20)28-13-15-4-8-17(25)9-5-15/h4-5,8-9,12,16,19-20H,6-7,10-11,13-14H2,1-3H3,(H2,27,31)(H,29,32)/b28-21-
InChIKeyBGPXPOMAOBYSRI-HFTWOUSFSA-N
XLogP4.67
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R)-1-[2-(4-fluorophenyl)-4H-imidazol-5-yl]-3-phenylpropyl]carbamate
CID 58312608
tert-butyl [(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-2,5,6,7,8,9-hexahydro-3H-imidazo[1,2-a]azepin-9-yl]carbamate
CID 59025462
tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylamino]-2H-pyridin-5-yl]cyclohexyl]carbamate
CID 66824336
tert-butyl N-[(2S)-3-[[(1R)-1-(1-benzyl-4-phenyl-4,5-dihydroimidazol-2-yl)-2,2-dimethylpropyl]amino]-2-fluoropropyl]carbamate
CID 71081424
tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-(3-iodophenyl)imino-2,5-dihydropyridin-5-yl]cyclohexyl]carbamate
CID 91243998
tert-butyl N-[1-(cyclopropen-1-ylmethylimino)-1-[(2,5-difluorophenyl)methylamino]-3,3-dimethylbutan-2-yl]carbamate
CID 123590935
tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylimino]-2,3-dihydropyridin-5-yl]cyclohexyl]carbamate
CID 123793810
tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-(3-iodophenyl)imino-2,3-dihydropyridin-5-yl]cyclohexyl]carbamate
CID 123837358
tert-butyl N-[1-[2-(2-ethenyl-5-fluorophenyl)-1-[(5-fluorocyclohexa-1,3-dien-1-yl)methyl]-2H-1,3-diazet-4-yl]-2,2-dimethylpropyl]carbamate
CID 124030067
tert-butyl N-[[4-(2,3-diamino-3,4-dihydropyridin-4-yl)-2-fluorophenyl]methyl]carbamate
CID 163685297
tert-butyl 4-[10-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,11-tetraen-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176633050
tert-butyl 6-[1-(4-fluorophenyl)ethylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398044

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylimino]-2,5-dihydropyridin-5-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylimino]-2,5-dihydropyridin-5-yl]cyclohexyl]carbamate (CID 91540148) is tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylimino]-2,5-dihydropyridin-5-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylimino]-2,5-dihydropyridin-5-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylimino]-2,5-dihydropyridin-5-yl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(C2C=C(F)CN(C(N)=O)/C2=N\Cc2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylimino]-2,5-dihydropyridin-5-yl]cyclohexyl]carbamate?
The InChIKey is BGPXPOMAOBYSRI-HFTWOUSFSA-N. The full InChI is InChI=1S/C24H32F2N4O3/c1-24(2,3)33-23(32)29-19-10-6-16(7-11-19)20-12-18(26)14-30(22(27)31)21(20)28-13-15-4-8-17(25)9-5-15/h4-5,8-9,12,16,19-20H,6-7,10-11,13-14H2,1-3H3,(H2,27,31)(H,29,32)/b28-21-.
What are the key properties of tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylimino]-2,5-dihydropyridin-5-yl]cyclohexyl]carbamate?
tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylimino]-2,5-dihydropyridin-5-yl]cyclohexyl]carbamate has a molecular weight of 462.54 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-carbamoyl-3-fluoro-6-[(4-fluorophenyl)methylimino]-2,5-dihydropyridin-5-yl]cyclohexyl]carbamate is sourced from PubChem (CID 91540148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).