9H-fluoren-9-ylmethyl N-[[2-[3-(2-aminoethylcarbamoyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate

C31H27F3N4O4 — CID 134337222

IUPAC9H-fluoren-9-ylmethyl N-[[2-[3-(2-aminoethylcarbamoyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
SMILESNCCNC(=O)c1cccc(Oc2cc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C31H27F3N4O4/c32-31(33,34)27-14-19(15-28(38-27)42-21-7-5-6-20(16-21)29(39)36-13-12-35)17-37-30(40)41-18-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-11,14-16,26H,12-13,17-18,35H2,(H,36,39)(H,37,40)
InChIKeyBCYILGVYAFFYJS-UHFFFAOYSA-N
MW576.58 g/mol
LogP5.62
Rot. Bonds9

About 9H-fluoren-9-ylmethyl N-[[2-[3-(2-aminoethylcarbamoyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[2-[3-(2-aminoethylcarbamoyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate (PubChem CID 134337222) has the molecular formula C31H27F3N4O4 and a molecular weight of 576.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[2-[3-(2-aminoethylcarbamoyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[2-[3-(2-aminoethylcarbamoyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
PubChem CID134337222
Molecular FormulaC31H27F3N4O4
Molecular Weight576.58 g/mol
Exact Mass576.20
IUPAC Name9H-fluoren-9-ylmethyl N-[[2-[3-(2-aminoethylcarbamoyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
SMILESNCCNC(=O)c1cccc(Oc2cc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C31H27F3N4O4/c32-31(33,34)27-14-19(15-28(38-27)42-21-7-5-6-20(16-21)29(39)36-13-12-35)17-37-30(40)41-18-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-11,14-16,26H,12-13,17-18,35H2,(H,36,39)(H,37,40)
InChIKeyBCYILGVYAFFYJS-UHFFFAOYSA-N
XLogP5.62
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 9H-fluoren-9-ylmethyl N-[[2-[3-(2-aminoethylcarbamoyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate with MolForge

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Related Compounds

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-hydroxybenzamide
CID 122516842
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2H-tetrazol-5-ylmethyl)benzamide;hydrochloride
CID 122517061
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide
CID 139297566
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 122516952
5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methylbenzoic acid
CID 172639206
9H-fluoren-9-ylmethyl N-[[3-(3-aminophenyl)phenyl]methyl]carbamate
CID 11975088
N-benzyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]benzamide
CID 133382101
methyl (3R)-3-[[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]pent-4-ynoate;hydrochloride
CID 140828487
[3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 122516975
methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoate
CID 24720878
3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid
CID 174634562
3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]oxy]-N-[2-(dimethylamino)ethyl]benzamide;methane
CID 158757538

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[2-[3-(2-aminoethylcarbamoyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[2-[3-(2-aminoethylcarbamoyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate (CID 134337222) is 9H-fluoren-9-ylmethyl N-[[2-[3-(2-aminoethylcarbamoyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[2-[3-(2-aminoethylcarbamoyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[2-[3-(2-aminoethylcarbamoyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate is NCCNC(=O)c1cccc(Oc2cc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc(C(F)(F)F)n2)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[2-[3-(2-aminoethylcarbamoyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?
The InChIKey is BCYILGVYAFFYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O4/c32-31(33,34)27-14-19(15-28(38-27)42-21-7-5-6-20(16-21)29(39)36-13-12-35)17-37-30(40)41-18-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-11,14-16,26H,12-13,17-18,35H2,(H,36,39)(H,37,40).
What are the key properties of 9H-fluoren-9-ylmethyl N-[[2-[3-(2-aminoethylcarbamoyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate?
9H-fluoren-9-ylmethyl N-[[2-[3-(2-aminoethylcarbamoyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate has a molecular weight of 576.58 g/mol, XLogP of 5.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[2-[3-(2-aminoethylcarbamoyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 134337222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).