tert-butyl N-[1-(3,5-difluorophenyl)-4-(3,4-dihydro-2H-chromen-4-ylamino)butan-2-yl]carbamate

C24H30F2N2O3 — CID 143107755

IUPACtert-butyl N-[1-(3,5-difluorophenyl)-4-(3,4-dihydro-2H-chromen-4-ylamino)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCNC1CCOc2ccccc21)Cc1cc(F)cc(F)c1
InChIInChI=1S/C24H30F2N2O3/c1-24(2,3)31-23(29)28-19(14-16-12-17(25)15-18(26)13-16)8-10-27-21-9-11-30-22-7-5-4-6-20(21)22/h4-7,12-13,15,19,21,27H,8-11,14H2,1-3H3,(H,28,29)
InChIKeyNEFPGCQFQTXJHN-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.90
Rot. Bonds7

About tert-butyl N-[1-(3,5-difluorophenyl)-4-(3,4-dihydro-2H-chromen-4-ylamino)butan-2-yl]carbamate

tert-butyl N-[1-(3,5-difluorophenyl)-4-(3,4-dihydro-2H-chromen-4-ylamino)butan-2-yl]carbamate (PubChem CID 143107755) has the molecular formula C24H30F2N2O3 and a molecular weight of 432.51 g/mol. Its IUPAC name is tert-butyl N-[1-(3,5-difluorophenyl)-4-(3,4-dihydro-2H-chromen-4-ylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,5-difluorophenyl)-4-(3,4-dihydro-2H-chromen-4-ylamino)butan-2-yl]carbamate
PubChem CID143107755
Molecular FormulaC24H30F2N2O3
Molecular Weight432.51 g/mol
Exact Mass432.22
IUPAC Nametert-butyl N-[1-(3,5-difluorophenyl)-4-(3,4-dihydro-2H-chromen-4-ylamino)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCNC1CCOc2ccccc21)Cc1cc(F)cc(F)c1
InChIInChI=1S/C24H30F2N2O3/c1-24(2,3)31-23(29)28-19(14-16-12-17(25)15-18(26)13-16)8-10-27-21-9-11-30-22-7-5-4-6-20(21)22/h4-7,12-13,15,19,21,27H,8-11,14H2,1-3H3,(H,28,29)
InChIKeyNEFPGCQFQTXJHN-UHFFFAOYSA-N
XLogP4.90
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate
CID 59129137
tert-butyl N-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 144863293
tert-butyl N-[3-[(6-methyl-3,4-dihydro-2H-chromen-4-yl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene;ethane
CID 142904437
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]-2-phenylacetamide
CID 11156931
tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl]carbamate
CID 142242871
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]carbamate;chlorozinc(1+);methane;2-methanidyl-2-methylpropane
CID 159365247
tert-butyl N-[4-[[8-(3-bromophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate
CID 143083127
N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 59129130
tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
CID 58604016
tert-butyl N-[2-(2,3-dihydro-1-benzofuran-3-ylamino)ethyl]carbamate
CID 115615306
tert-butyl N-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]carbamate
CID 146234658
phenyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate
CID 10324561

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,5-difluorophenyl)-4-(3,4-dihydro-2H-chromen-4-ylamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3,5-difluorophenyl)-4-(3,4-dihydro-2H-chromen-4-ylamino)butan-2-yl]carbamate (CID 143107755) is tert-butyl N-[1-(3,5-difluorophenyl)-4-(3,4-dihydro-2H-chromen-4-ylamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3,5-difluorophenyl)-4-(3,4-dihydro-2H-chromen-4-ylamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3,5-difluorophenyl)-4-(3,4-dihydro-2H-chromen-4-ylamino)butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCNC1CCOc2ccccc21)Cc1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[1-(3,5-difluorophenyl)-4-(3,4-dihydro-2H-chromen-4-ylamino)butan-2-yl]carbamate?
The InChIKey is NEFPGCQFQTXJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O3/c1-24(2,3)31-23(29)28-19(14-16-12-17(25)15-18(26)13-16)8-10-27-21-9-11-30-22-7-5-4-6-20(21)22/h4-7,12-13,15,19,21,27H,8-11,14H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl N-[1-(3,5-difluorophenyl)-4-(3,4-dihydro-2H-chromen-4-ylamino)butan-2-yl]carbamate?
tert-butyl N-[1-(3,5-difluorophenyl)-4-(3,4-dihydro-2H-chromen-4-ylamino)butan-2-yl]carbamate has a molecular weight of 432.51 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,5-difluorophenyl)-4-(3,4-dihydro-2H-chromen-4-ylamino)butan-2-yl]carbamate is sourced from PubChem (CID 143107755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).