N-[5-(4-furo[3,2-b]pyridin-2-ylphenyl)-2-(hydroperoxymethyl)thiophen-3-yl]-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide

C29H29F3N2O4S — CID 89187704

IUPACN-[5-(4-furo[3,2-b]pyridin-2-ylphenyl)-2-(hydroperoxymethyl)thiophen-3-yl]-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1COO
InChIInChI=1S/C29H29F3N2O4S/c1-17(2)34(28(35)20-9-11-21(12-10-20)29(30,31)32)23-15-26(39-27(23)16-37-36)19-7-5-18(6-8-19)25-14-22-24(38-25)4-3-13-33-22/h3-8,13-15,17,20-21,36H,9-12,16H2,1-2H3
InChIKeyGVAQQNJAZCOUPP-UHFFFAOYSA-N
MW558.62 g/mol
LogP8.32
Rot. Bonds7

About N-[5-(4-furo[3,2-b]pyridin-2-ylphenyl)-2-(hydroperoxymethyl)thiophen-3-yl]-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide

N-[5-(4-furo[3,2-b]pyridin-2-ylphenyl)-2-(hydroperoxymethyl)thiophen-3-yl]-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 89187704) has the molecular formula C29H29F3N2O4S and a molecular weight of 558.62 g/mol. Its IUPAC name is N-[5-(4-furo[3,2-b]pyridin-2-ylphenyl)-2-(hydroperoxymethyl)thiophen-3-yl]-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[5-(4-furo[3,2-b]pyridin-2-ylphenyl)-2-(hydroperoxymethyl)thiophen-3-yl]-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID89187704
Molecular FormulaC29H29F3N2O4S
Molecular Weight558.62 g/mol
Exact Mass558.18
IUPAC NameN-[5-(4-furo[3,2-b]pyridin-2-ylphenyl)-2-(hydroperoxymethyl)thiophen-3-yl]-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1COO
InChIInChI=1S/C29H29F3N2O4S/c1-17(2)34(28(35)20-9-11-21(12-10-20)29(30,31)32)23-15-26(39-27(23)16-37-36)19-7-5-18(6-8-19)25-14-22-24(38-25)4-3-13-33-22/h3-8,13-15,17,20-21,36H,9-12,16H2,1-2H3
InChIKeyGVAQQNJAZCOUPP-UHFFFAOYSA-N
XLogP8.32
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylate
CID 71104254
3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481740
methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate
CID 71055048
[3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate
CID 68800430
3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481794
4-methyl-N-(2-methyl-5-phenylthiophen-3-yl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 70834124
2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-3-carboxylic acid
CID 24865593
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481753
3-[[ethoxy-(4-methylcyclohexyl)phosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
CID 59481581
methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(2-pyridin-2-ylethynyl)phenyl]thiophene-2-carboxylate
CID 145493282
[5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate
CID 68798183

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-furo[3,2-b]pyridin-2-ylphenyl)-2-(hydroperoxymethyl)thiophen-3-yl]-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[5-(4-furo[3,2-b]pyridin-2-ylphenyl)-2-(hydroperoxymethyl)thiophen-3-yl]-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide (CID 89187704) is N-[5-(4-furo[3,2-b]pyridin-2-ylphenyl)-2-(hydroperoxymethyl)thiophen-3-yl]-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[5-(4-furo[3,2-b]pyridin-2-ylphenyl)-2-(hydroperoxymethyl)thiophen-3-yl]-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[5-(4-furo[3,2-b]pyridin-2-ylphenyl)-2-(hydroperoxymethyl)thiophen-3-yl]-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide is CC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1COO.
What is the InChIKey of N-[5-(4-furo[3,2-b]pyridin-2-ylphenyl)-2-(hydroperoxymethyl)thiophen-3-yl]-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is GVAQQNJAZCOUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O4S/c1-17(2)34(28(35)20-9-11-21(12-10-20)29(30,31)32)23-15-26(39-27(23)16-37-36)19-7-5-18(6-8-19)25-14-22-24(38-25)4-3-13-33-22/h3-8,13-15,17,20-21,36H,9-12,16H2,1-2H3.
What are the key properties of N-[5-(4-furo[3,2-b]pyridin-2-ylphenyl)-2-(hydroperoxymethyl)thiophen-3-yl]-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[5-(4-furo[3,2-b]pyridin-2-ylphenyl)-2-(hydroperoxymethyl)thiophen-3-yl]-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 558.62 g/mol, XLogP of 8.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-furo[3,2-b]pyridin-2-ylphenyl)-2-(hydroperoxymethyl)thiophen-3-yl]-N-propan-2-yl-4-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 89187704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).