9H-fluoren-9-ylmethyl N-[4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate

C25H22F3N3O2 — CID 170492845

IUPAC9H-fluoren-9-ylmethyl N-[4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate
SMILESNc1ccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(C(F)(F)F)n1
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)23-16(12-13-22(29)31-23)7-5-6-14-30-24(32)33-15-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-5,7-13,21H,6,14-15H2,(H2,29,31)(H,30,32)
InChIKeyVAYHEFIVVHDZPX-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.62
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate (PubChem CID 170492845) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate
PubChem CID170492845
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate
SMILESNc1ccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(C(F)(F)F)n1
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)23-16(12-13-22(29)31-23)7-5-6-14-30-24(32)33-15-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-5,7-13,21H,6,14-15H2,(H2,29,31)(H,30,32)
InChIKeyVAYHEFIVVHDZPX-UHFFFAOYSA-N
XLogP5.62
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 110186506
6-(Fmoc-amino)pyridine-3-amidoxime
CID 94004156
2-phenylethyl N-[2-amino-6-[[3-(trifluoromethyl)phenyl]methylamino]pyridin-3-yl]carbamate
CID 20258330
9H-fluoren-9-ylmethyl N-[[4-[2-[(6-amino-2-methyl-3-pyridinyl)methylamino]-2-oxoethyl]-5-methyl-3-oxopyrazin-2-yl]amino]carbamate;2,2,2-trifluoroacetic acid
CID 140450151
[5-(3-fluorophenyl)-3-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]butyl]-3H-pyrrolo[2,3-c]pyridin-7-yl]azanide
CID 145395594
4-[3-(2-fluorophenyl)-1-methyl-5H-cyclopenta[c]pyridin-5-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 145395736
1-[2-(Oxan-3-yl)phenyl]-1-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)pyridin-2-yl]urea
CID 149162039
tert-butyl N-[3-[[2-[6-amino-3-(trifluoromethyl)pyridin-2-yl]phenyl]methoxy]propyl]carbamate
CID 153618227
3-[[2-[6-Amino-3-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propylcarbamic acid
CID 154941107
9H-fluoren-9-ylmethyl (2S,2'R)-2'-(fluoromethyl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,4'-pyrrolidine]-1'-carboxylate
CID 172225377
methyl (2S)-3-(6-amino-2-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 11316039
[6-Amino-5-(2-phenylethoxycarbonylamino)-2-pyridinyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride
CID 110178248

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate (CID 170492845) is 9H-fluoren-9-ylmethyl N-[4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate is Nc1ccc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(C(F)(F)F)n1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate?
The InChIKey is VAYHEFIVVHDZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c26-25(27,28)23-16(12-13-22(29)31-23)7-5-6-14-30-24(32)33-15-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-5,7-13,21H,6,14-15H2,(H2,29,31)(H,30,32).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate has a molecular weight of 453.46 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[6-amino-2-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate is sourced from PubChem (CID 170492845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).