N-[7-amino-3-methyl-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]benzamide;N-(1-oxo-1-pyridin-2-ylheptan-2-yl)cyclopentanecarboxamide;N-[1-oxo-1-(1,3-thiazol-2-yl)heptan-2-yl]cyclopentanecarboxamide

C56H75F3N6O7S — CID 157321370

IUPACN-[7-amino-3-methyl-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]benzamide;N-(1-oxo-1-pyridin-2-ylheptan-2-yl)cyclopentanecarboxamide;N-[1-oxo-1-(1,3-thiazol-2-yl)heptan-2-yl]cyclopentanecarboxamide
SMILESCCCCCC(NC(=O)C1CCCC1)C(=O)c1ccccn1.CCCCCC(NC(=O)C1CCCC1)C(=O)c1nccs1.Cc1cc(F)c(F)c(OCC(=O)C(C)(CCCCN)NC(=O)c2ccccc2)c1F
InChIInChI=1S/C22H25F3N2O3.C18H26N2O2.C16H24N2O2S/c1-14-12-16(23)19(25)20(18(14)24)30-13-17(28)22(2,10-6-7-11-26)27-21(29)15-8-4-3-5-9-15;1-2-3-4-12-16(17(21)15-11-7-8-13-19-15)20-18(22)14-9-5-6-10-14;1-2-3-4-9-13(14(19)16-17-10-11-21-16)18-15(20)12-7-5-6-8-12/h3-5,8-9,12H,6-7,10-11,13,26H2,1-2H3,(H,27,29);7-8,11,13-14,16H,2-6,9-10,12H2,1H3,(H,20,22);10-13H,2-9H2,1H3,(H,18,20)
InChIKeyBEEYGHZCKJBLJT-UHFFFAOYSA-N
MW1033.31 g/mol
LogP10.78
Rot. Bonds26

About N-[7-amino-3-methyl-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]benzamide;N-(1-oxo-1-pyridin-2-ylheptan-2-yl)cyclopentanecarboxamide;N-[1-oxo-1-(1,3-thiazol-2-yl)heptan-2-yl]cyclopentanecarboxamide

N-[7-amino-3-methyl-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]benzamide;N-(1-oxo-1-pyridin-2-ylheptan-2-yl)cyclopentanecarboxamide;N-[1-oxo-1-(1,3-thiazol-2-yl)heptan-2-yl]cyclopentanecarboxamide (PubChem CID 157321370) has the molecular formula C56H75F3N6O7S and a molecular weight of 1033.31 g/mol. Its IUPAC name is N-[7-amino-3-methyl-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]benzamide;N-(1-oxo-1-pyridin-2-ylheptan-2-yl)cyclopentanecarboxamide;N-[1-oxo-1-(1,3-thiazol-2-yl)heptan-2-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[7-amino-3-methyl-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]benzamide;N-(1-oxo-1-pyridin-2-ylheptan-2-yl)cyclopentanecarboxamide;N-[1-oxo-1-(1,3-thiazol-2-yl)heptan-2-yl]cyclopentanecarboxamide
PubChem CID157321370
Molecular FormulaC56H75F3N6O7S
Molecular Weight1033.31 g/mol
Exact Mass1032.54
IUPAC NameN-[7-amino-3-methyl-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]benzamide;N-(1-oxo-1-pyridin-2-ylheptan-2-yl)cyclopentanecarboxamide;N-[1-oxo-1-(1,3-thiazol-2-yl)heptan-2-yl]cyclopentanecarboxamide
SMILESCCCCCC(NC(=O)C1CCCC1)C(=O)c1ccccn1.CCCCCC(NC(=O)C1CCCC1)C(=O)c1nccs1.Cc1cc(F)c(F)c(OCC(=O)C(C)(CCCCN)NC(=O)c2ccccc2)c1F
InChIInChI=1S/C22H25F3N2O3.C18H26N2O2.C16H24N2O2S/c1-14-12-16(23)19(25)20(18(14)24)30-13-17(28)22(2,10-6-7-11-26)27-21(29)15-8-4-3-5-9-15;1-2-3-4-12-16(17(21)15-11-7-8-13-19-15)20-18(22)14-9-5-6-10-14;1-2-3-4-9-13(14(19)16-17-10-11-21-16)18-15(20)12-7-5-6-8-12/h3-5,8-9,12H,6-7,10-11,13,26H2,1-2H3,(H,27,29);7-8,11,13-14,16H,2-6,9-10,12H2,1H3,(H,20,22);10-13H,2-9H2,1H3,(H,18,20)
InChIKeyBEEYGHZCKJBLJT-UHFFFAOYSA-N
XLogP10.78
TPSA199.54 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.31
LogP ≤ 510.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[7-amino-3-methyl-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]benzamide;N-(1-oxo-1-pyridin-2-ylheptan-2-yl)cyclopentanecarboxamide;N-[1-oxo-1-(1,3-thiazol-2-yl)heptan-2-yl]cyclopentanecarboxamide with MolForge

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Related Compounds

N-[6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]cyclopentanecarboxamide
CID 121266148
N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide
CID 157151077
N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]-3-azidobenzamide
CID 121262754
N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide
CID 134347937
N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide;tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,3,6-trifluorophenoxy)heptyl]carbamate;hydrochloride
CID 159804877
N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide
CID 121262727
(3S)-3-[[1-(1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
CID 160745306
N-[(3S)-7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-4-carboxamide
CID 158855501
N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]pyridine-3-carboxamide
CID 158713062
3-amino-N-[7-amino-2-oxo-1-(2,3,5,6-tetrafluorophenoxy)heptan-3-yl]benzamide
CID 145061370
(3S)-4-oxo-3-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carbonyl)amino]-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
CID 158437332
(3R)-1-acetyl-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 154956702

Frequently Asked Questions

What is the IUPAC name of N-[7-amino-3-methyl-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]benzamide;N-(1-oxo-1-pyridin-2-ylheptan-2-yl)cyclopentanecarboxamide;N-[1-oxo-1-(1,3-thiazol-2-yl)heptan-2-yl]cyclopentanecarboxamide?
The IUPAC name of N-[7-amino-3-methyl-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]benzamide;N-(1-oxo-1-pyridin-2-ylheptan-2-yl)cyclopentanecarboxamide;N-[1-oxo-1-(1,3-thiazol-2-yl)heptan-2-yl]cyclopentanecarboxamide (CID 157321370) is N-[7-amino-3-methyl-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]benzamide;N-(1-oxo-1-pyridin-2-ylheptan-2-yl)cyclopentanecarboxamide;N-[1-oxo-1-(1,3-thiazol-2-yl)heptan-2-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[7-amino-3-methyl-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]benzamide;N-(1-oxo-1-pyridin-2-ylheptan-2-yl)cyclopentanecarboxamide;N-[1-oxo-1-(1,3-thiazol-2-yl)heptan-2-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[7-amino-3-methyl-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]benzamide;N-(1-oxo-1-pyridin-2-ylheptan-2-yl)cyclopentanecarboxamide;N-[1-oxo-1-(1,3-thiazol-2-yl)heptan-2-yl]cyclopentanecarboxamide is CCCCCC(NC(=O)C1CCCC1)C(=O)c1ccccn1.CCCCCC(NC(=O)C1CCCC1)C(=O)c1nccs1.Cc1cc(F)c(F)c(OCC(=O)C(C)(CCCCN)NC(=O)c2ccccc2)c1F.
What is the InChIKey of N-[7-amino-3-methyl-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]benzamide;N-(1-oxo-1-pyridin-2-ylheptan-2-yl)cyclopentanecarboxamide;N-[1-oxo-1-(1,3-thiazol-2-yl)heptan-2-yl]cyclopentanecarboxamide?
The InChIKey is BEEYGHZCKJBLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3.C18H26N2O2.C16H24N2O2S/c1-14-12-16(23)19(25)20(18(14)24)30-13-17(28)22(2,10-6-7-11-26)27-21(29)15-8-4-3-5-9-15;1-2-3-4-12-16(17(21)15-11-7-8-13-19-15)20-18(22)14-9-5-6-10-14;1-2-3-4-9-13(14(19)16-17-10-11-21-16)18-15(20)12-7-5-6-8-12/h3-5,8-9,12H,6-7,10-11,13,26H2,1-2H3,(H,27,29);7-8,11,13-14,16H,2-6,9-10,12H2,1H3,(H,20,22);10-13H,2-9H2,1H3,(H,18,20).
What are the key properties of N-[7-amino-3-methyl-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]benzamide;N-(1-oxo-1-pyridin-2-ylheptan-2-yl)cyclopentanecarboxamide;N-[1-oxo-1-(1,3-thiazol-2-yl)heptan-2-yl]cyclopentanecarboxamide?
N-[7-amino-3-methyl-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]benzamide;N-(1-oxo-1-pyridin-2-ylheptan-2-yl)cyclopentanecarboxamide;N-[1-oxo-1-(1,3-thiazol-2-yl)heptan-2-yl]cyclopentanecarboxamide has a molecular weight of 1033.31 g/mol, XLogP of 10.78, 26 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-amino-3-methyl-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]benzamide;N-(1-oxo-1-pyridin-2-ylheptan-2-yl)cyclopentanecarboxamide;N-[1-oxo-1-(1,3-thiazol-2-yl)heptan-2-yl]cyclopentanecarboxamide is sourced from PubChem (CID 157321370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).