N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[2-oxo-4-[[2-(4-oxocyclohexyl)acetyl]amino]-1-pyridinyl]butyl]triazole-4-carboxamide

C29H34F2N6O5 — CID 118638841

IUPACN-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[2-oxo-4-[[2-(4-oxocyclohexyl)acetyl]amino]-1-pyridinyl]butyl]triazole-4-carboxamide
SMILESCC(F)(F)Oc1cccc(CNC(=O)c2cn(CCCCn3ccc(NC(=O)CC4CCC(=O)CC4)cc3=O)nn2)c1
InChIInChI=1S/C29H34F2N6O5/c1-29(30,31)42-24-6-4-5-21(15-24)18-32-28(41)25-19-37(35-34-25)13-3-2-12-36-14-11-22(17-27(36)40)33-26(39)16-20-7-9-23(38)10-8-20/h4-6,11,14-15,17,19-20H,2-3,7-10,12-13,16,18H2,1H3,(H,32,41)(H,33,39)
InChIKeyVVOBMCXFTFLNCH-UHFFFAOYSA-N
MW584.62 g/mol
LogP3.93
Rot. Bonds13

About N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[2-oxo-4-[[2-(4-oxocyclohexyl)acetyl]amino]-1-pyridinyl]butyl]triazole-4-carboxamide

N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[2-oxo-4-[[2-(4-oxocyclohexyl)acetyl]amino]-1-pyridinyl]butyl]triazole-4-carboxamide (PubChem CID 118638841) has the molecular formula C29H34F2N6O5 and a molecular weight of 584.62 g/mol. Its IUPAC name is N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[2-oxo-4-[[2-(4-oxocyclohexyl)acetyl]amino]-1-pyridinyl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[2-oxo-4-[[2-(4-oxocyclohexyl)acetyl]amino]-1-pyridinyl]butyl]triazole-4-carboxamide
PubChem CID118638841
Molecular FormulaC29H34F2N6O5
Molecular Weight584.62 g/mol
Exact Mass584.26
IUPAC NameN-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[2-oxo-4-[[2-(4-oxocyclohexyl)acetyl]amino]-1-pyridinyl]butyl]triazole-4-carboxamide
SMILESCC(F)(F)Oc1cccc(CNC(=O)c2cn(CCCCn3ccc(NC(=O)CC4CCC(=O)CC4)cc3=O)nn2)c1
InChIInChI=1S/C29H34F2N6O5/c1-29(30,31)42-24-6-4-5-21(15-24)18-32-28(41)25-19-37(35-34-25)13-3-2-12-36-14-11-22(17-27(36)40)33-26(39)16-20-7-9-23(38)10-8-20/h4-6,11,14-15,17,19-20H,2-3,7-10,12-13,16,18H2,1H3,(H,32,41)(H,33,39)
InChIKeyVVOBMCXFTFLNCH-UHFFFAOYSA-N
XLogP3.93
TPSA137.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.62
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
CID 3230999
N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]benzamide
CID 44218488
1-[4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622468
1-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622563
1-[1-(2-Fluoro-phenyl)-ethyl]-1H-[1,2,3]triazole-4-carboxylic acid (2-furan-2-yl-ethyl)-amide
CID 646592
N,N-diethyl-1-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]triazole-4-carboxamide
CID 45488640
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[3-(2-fluoroethoxy)phenyl]methyl]triazole-4-carboxamide
CID 90643614
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-[[4-(2-fluoroethoxy)phenyl]methyl]triazole-4-carboxamide
CID 90643615
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-formyltriazol-1-yl)ethyl]-2-phenylpropanamide
CID 168270814
N-methyl-1-[(2R)-2-[4-[(2S)-2-methylpentoxy]phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]triazole-4-carboxamide
CID 168275346
(2S)-N-[(1R)-2-(4-acetyltriazol-1-yl)-1-[4-(cyclobutylmethoxy)phenyl]ethyl]-2-phenylpropanamide
CID 168282483
1-[(2R)-2-[4-(cyclobutylmethoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]-N,N-dimethyltriazole-4-carboxamide
CID 168287256

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[2-oxo-4-[[2-(4-oxocyclohexyl)acetyl]amino]-1-pyridinyl]butyl]triazole-4-carboxamide?
The IUPAC name of N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[2-oxo-4-[[2-(4-oxocyclohexyl)acetyl]amino]-1-pyridinyl]butyl]triazole-4-carboxamide (CID 118638841) is N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[2-oxo-4-[[2-(4-oxocyclohexyl)acetyl]amino]-1-pyridinyl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[2-oxo-4-[[2-(4-oxocyclohexyl)acetyl]amino]-1-pyridinyl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[2-oxo-4-[[2-(4-oxocyclohexyl)acetyl]amino]-1-pyridinyl]butyl]triazole-4-carboxamide is CC(F)(F)Oc1cccc(CNC(=O)c2cn(CCCCn3ccc(NC(=O)CC4CCC(=O)CC4)cc3=O)nn2)c1.
What is the InChIKey of N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[2-oxo-4-[[2-(4-oxocyclohexyl)acetyl]amino]-1-pyridinyl]butyl]triazole-4-carboxamide?
The InChIKey is VVOBMCXFTFLNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N6O5/c1-29(30,31)42-24-6-4-5-21(15-24)18-32-28(41)25-19-37(35-34-25)13-3-2-12-36-14-11-22(17-27(36)40)33-26(39)16-20-7-9-23(38)10-8-20/h4-6,11,14-15,17,19-20H,2-3,7-10,12-13,16,18H2,1H3,(H,32,41)(H,33,39).
What are the key properties of N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[2-oxo-4-[[2-(4-oxocyclohexyl)acetyl]amino]-1-pyridinyl]butyl]triazole-4-carboxamide?
N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[2-oxo-4-[[2-(4-oxocyclohexyl)acetyl]amino]-1-pyridinyl]butyl]triazole-4-carboxamide has a molecular weight of 584.62 g/mol, XLogP of 3.93, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[4-[2-oxo-4-[[2-(4-oxocyclohexyl)acetyl]amino]-1-pyridinyl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118638841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).