benzyl N-[2-[[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-propylamino]ethyl]carbamate

C27H27F4N3O2 — CID 122503128

IUPACbenzyl N-[2-[[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-propylamino]ethyl]carbamate
SMILESC=C(c1cc(N(CCC)CCNC(=O)OCc2ccccc2)cc(-c2ccc(F)cc2)n1)C(F)(F)F
InChIInChI=1S/C27H27F4N3O2/c1-3-14-34(15-13-32-26(35)36-18-20-7-5-4-6-8-20)23-16-24(19(2)27(29,30)31)33-25(17-23)21-9-11-22(28)12-10-21/h4-12,16-17H,2-3,13-15,18H2,1H3,(H,32,35)
InChIKeyJUVSTYQRZVXLGA-UHFFFAOYSA-N
MW501.52 g/mol
LogP6.61
Rot. Bonds10

About benzyl N-[2-[[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-propylamino]ethyl]carbamate

benzyl N-[2-[[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-propylamino]ethyl]carbamate (PubChem CID 122503128) has the molecular formula C27H27F4N3O2 and a molecular weight of 501.52 g/mol. Its IUPAC name is benzyl N-[2-[[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-propylamino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-propylamino]ethyl]carbamate
PubChem CID122503128
Molecular FormulaC27H27F4N3O2
Molecular Weight501.52 g/mol
Exact Mass501.20
IUPAC Namebenzyl N-[2-[[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-propylamino]ethyl]carbamate
SMILESC=C(c1cc(N(CCC)CCNC(=O)OCc2ccccc2)cc(-c2ccc(F)cc2)n1)C(F)(F)F
InChIInChI=1S/C27H27F4N3O2/c1-3-14-34(15-13-32-26(35)36-18-20-7-5-4-6-8-20)23-16-24(19(2)27(29,30)31)33-25(17-23)21-9-11-22(28)12-10-21/h4-12,16-17H,2-3,13-15,18H2,1H3,(H,32,35)
InChIKeyJUVSTYQRZVXLGA-UHFFFAOYSA-N
XLogP6.61
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.52
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl N-[2-[[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-propylamino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5R)-5-phenyl-4-[6-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 69094308
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(3-fluoropyridin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 134542328
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate
CID 134543346
(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate
CID 134543455
[4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate
CID 134543549
Benzyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethylcarbamate
CID 3242494
Benzyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethylcarbamate
CID 3244936
Benzyl 1-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 44527461
(4-methylphenyl)methyl (4S)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate
CID 134542442
(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[[(3-fluoropyridin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 134542499
Benzyl N-[2-(4-phenylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]carbamate
CID 3241182
4-Fluorobenzyl (4-((6-methylpyridin-3-yl)methyl)phenyl)carbamate
CID 171824065

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-propylamino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-propylamino]ethyl]carbamate (CID 122503128) is benzyl N-[2-[[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-propylamino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-propylamino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-propylamino]ethyl]carbamate is C=C(c1cc(N(CCC)CCNC(=O)OCc2ccccc2)cc(-c2ccc(F)cc2)n1)C(F)(F)F.
What is the InChIKey of benzyl N-[2-[[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-propylamino]ethyl]carbamate?
The InChIKey is JUVSTYQRZVXLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N3O2/c1-3-14-34(15-13-32-26(35)36-18-20-7-5-4-6-8-20)23-16-24(19(2)27(29,30)31)33-25(17-23)21-9-11-22(28)12-10-21/h4-12,16-17H,2-3,13-15,18H2,1H3,(H,32,35).
What are the key properties of benzyl N-[2-[[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-propylamino]ethyl]carbamate?
benzyl N-[2-[[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-propylamino]ethyl]carbamate has a molecular weight of 501.52 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]-propylamino]ethyl]carbamate is sourced from PubChem (CID 122503128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).