benzyl N-[4-oxo-4-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butyl]carbamate

C23H24F3N5O3 — CID 44765099

IUPACbenzyl N-[4-oxo-4-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butyl]carbamate
SMILESO=C(NCCCC(=O)N1CCCC1c1nnc2c(C(F)(F)F)cccn12)OCc1ccccc1
InChIInChI=1S/C23H24F3N5O3/c24-23(25,26)17-9-5-14-31-20(17)28-29-21(31)18-10-6-13-30(18)19(32)11-4-12-27-22(33)34-15-16-7-2-1-3-8-16/h1-3,5,7-9,14,18H,4,6,10-13,15H2,(H,27,33)
InChIKeyRXGKOKZGFQOUSH-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.12
Rot. Bonds7

About benzyl N-[4-oxo-4-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butyl]carbamate

benzyl N-[4-oxo-4-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butyl]carbamate (PubChem CID 44765099) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is benzyl N-[4-oxo-4-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-oxo-4-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butyl]carbamate
PubChem CID44765099
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Namebenzyl N-[4-oxo-4-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butyl]carbamate
SMILESO=C(NCCCC(=O)N1CCCC1c1nnc2c(C(F)(F)F)cccn12)OCc1ccccc1
InChIInChI=1S/C23H24F3N5O3/c24-23(25,26)17-9-5-14-31-20(17)28-29-21(31)18-10-6-13-30(18)19(32)11-4-12-27-22(33)34-15-16-7-2-1-3-8-16/h1-3,5,7-9,14,18H,4,6,10-13,15H2,(H,27,33)
InChIKeyRXGKOKZGFQOUSH-UHFFFAOYSA-N
XLogP4.12
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 124121297
(4-methylphenyl)methyl (4S)-3,3-difluoro-4-[([1,2,4]triazolo[1,5-a]pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 145996473
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[([1,2,4]triazolo[4,3-a]pyridin-5-ylamino)methyl]cyclohexane-1-carboxylate
CID 168679314
benzyl N-[2-oxo-1-propan-2-ylsulfanyl-2-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 44764569
benzyl N-[(2R)-1-oxo-3-phenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 44764712
benzyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate
CID 44764828
(E)-3-(4-methoxyphenyl)-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 44764872
tert-butyl N-[6-oxo-6-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]hexyl]carbamate
CID 44764932
ethyl 3-[[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamoylamino]benzoate
CID 44765273
N-[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]-4-phenoxybutanamide
CID 44765662
[2-[[(1S)-2-methyl-1-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]amino]-2-oxo-1-phenylethyl] acetate
CID 132455483
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 9984582

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-oxo-4-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butyl]carbamate?
The IUPAC name of benzyl N-[4-oxo-4-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butyl]carbamate (CID 44765099) is benzyl N-[4-oxo-4-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-oxo-4-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butyl]carbamate?
The canonical SMILES for benzyl N-[4-oxo-4-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butyl]carbamate is O=C(NCCCC(=O)N1CCCC1c1nnc2c(C(F)(F)F)cccn12)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-oxo-4-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butyl]carbamate?
The InChIKey is RXGKOKZGFQOUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c24-23(25,26)17-9-5-14-31-20(17)28-29-21(31)18-10-6-13-30(18)19(32)11-4-12-27-22(33)34-15-16-7-2-1-3-8-16/h1-3,5,7-9,14,18H,4,6,10-13,15H2,(H,27,33).
What are the key properties of benzyl N-[4-oxo-4-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butyl]carbamate?
benzyl N-[4-oxo-4-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butyl]carbamate has a molecular weight of 475.47 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-oxo-4-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butyl]carbamate is sourced from PubChem (CID 44765099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).