5-amino-N-(4-fluorophenyl)-6-formamido-2-methylhexanamide;1-methyl-3,5-di(pentan-3-yloxy)benzene;toluene

C38H56FN3O4 — CID 142843688

IUPAC5-amino-N-(4-fluorophenyl)-6-formamido-2-methylhexanamide;1-methyl-3,5-di(pentan-3-yloxy)benzene;toluene
SMILESCC(CCC(N)CNC=O)C(=O)Nc1ccc(F)cc1.CCC(CC)Oc1cc(C)cc(OC(CC)CC)c1.Cc1ccccc1
InChIInChI=1S/C17H28O2.C14H20FN3O2.C7H8/c1-6-14(7-2)18-16-10-13(5)11-17(12-16)19-15(8-3)9-4;1-10(2-5-12(16)8-17-9-19)14(20)18-13-6-3-11(15)4-7-13;1-7-5-3-2-4-6-7/h10-12,14-15H,6-9H2,1-5H3;3-4,6-7,9-10,12H,2,5,8,16H2,1H3,(H,17,19)(H,18,20);2-6H,1H3
InChIKeyPFEVCYCTXMWLJQ-UHFFFAOYSA-N
MW637.88 g/mol
LogP8.38
Rot. Bonds16

About 5-amino-N-(4-fluorophenyl)-6-formamido-2-methylhexanamide;1-methyl-3,5-di(pentan-3-yloxy)benzene;toluene

5-amino-N-(4-fluorophenyl)-6-formamido-2-methylhexanamide;1-methyl-3,5-di(pentan-3-yloxy)benzene;toluene (PubChem CID 142843688) has the molecular formula C38H56FN3O4 and a molecular weight of 637.88 g/mol. Its IUPAC name is 5-amino-N-(4-fluorophenyl)-6-formamido-2-methylhexanamide;1-methyl-3,5-di(pentan-3-yloxy)benzene;toluene.

Molecular Properties

Compound Name5-amino-N-(4-fluorophenyl)-6-formamido-2-methylhexanamide;1-methyl-3,5-di(pentan-3-yloxy)benzene;toluene
PubChem CID142843688
Molecular FormulaC38H56FN3O4
Molecular Weight637.88 g/mol
Exact Mass637.43
IUPAC Name5-amino-N-(4-fluorophenyl)-6-formamido-2-methylhexanamide;1-methyl-3,5-di(pentan-3-yloxy)benzene;toluene
SMILESCC(CCC(N)CNC=O)C(=O)Nc1ccc(F)cc1.CCC(CC)Oc1cc(C)cc(OC(CC)CC)c1.Cc1ccccc1
InChIInChI=1S/C17H28O2.C14H20FN3O2.C7H8/c1-6-14(7-2)18-16-10-13(5)11-17(12-16)19-15(8-3)9-4;1-10(2-5-12(16)8-17-9-19)14(20)18-13-6-3-11(15)4-7-13;1-7-5-3-2-4-6-7/h10-12,14-15H,6-9H2,1-5H3;3-4,6-7,9-10,12H,2,5,8,16H2,1H3,(H,17,19)(H,18,20);2-6H,1H3
InChIKeyPFEVCYCTXMWLJQ-UHFFFAOYSA-N
XLogP8.38
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.88
LogP ≤ 58.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3,5-dimethylphenoxy)-N-(4-fluorophenyl)propanamide
CID 9173132
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-pentan-3-yloxybenzamide
CID 58737832
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-(methylamino)-5-pentan-3-yloxybenzamide
CID 142843867
2-(3,5-dimethylphenoxy)-N-(4-methylphenyl)butanamide
CID 17034416
N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-3,5-diethoxybenzamide
CID 142843469
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-pentan-3-yloxybenzamide
CID 58738017
4-amino-N-(4-fluorophenyl)-2-methyl-5-[[2-(1-oxo-5-propyl-1,2,5-thiadiazolidin-2-yl)acetyl]amino]pentanamide;toluene
CID 142843720
ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate
CID 67507786
3-amino-2-methyl-N-[2-(3-methylphenoxy)butyl]butanamide
CID 120502281
(2S)-2-(4-fluorophenoxy)-N-(4-propan-2-ylphenyl)butanamide
CID 99131421
(2S)-N-(4-fluorophenyl)-2-[[(1S)-1-(4-methylphenyl)propyl]amino]propanamide
CID 9262715

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(4-fluorophenyl)-6-formamido-2-methylhexanamide;1-methyl-3,5-di(pentan-3-yloxy)benzene;toluene?
The IUPAC name of 5-amino-N-(4-fluorophenyl)-6-formamido-2-methylhexanamide;1-methyl-3,5-di(pentan-3-yloxy)benzene;toluene (CID 142843688) is 5-amino-N-(4-fluorophenyl)-6-formamido-2-methylhexanamide;1-methyl-3,5-di(pentan-3-yloxy)benzene;toluene.
What is the SMILES notation for 5-amino-N-(4-fluorophenyl)-6-formamido-2-methylhexanamide;1-methyl-3,5-di(pentan-3-yloxy)benzene;toluene?
The canonical SMILES for 5-amino-N-(4-fluorophenyl)-6-formamido-2-methylhexanamide;1-methyl-3,5-di(pentan-3-yloxy)benzene;toluene is CC(CCC(N)CNC=O)C(=O)Nc1ccc(F)cc1.CCC(CC)Oc1cc(C)cc(OC(CC)CC)c1.Cc1ccccc1.
What is the InChIKey of 5-amino-N-(4-fluorophenyl)-6-formamido-2-methylhexanamide;1-methyl-3,5-di(pentan-3-yloxy)benzene;toluene?
The InChIKey is PFEVCYCTXMWLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2.C14H20FN3O2.C7H8/c1-6-14(7-2)18-16-10-13(5)11-17(12-16)19-15(8-3)9-4;1-10(2-5-12(16)8-17-9-19)14(20)18-13-6-3-11(15)4-7-13;1-7-5-3-2-4-6-7/h10-12,14-15H,6-9H2,1-5H3;3-4,6-7,9-10,12H,2,5,8,16H2,1H3,(H,17,19)(H,18,20);2-6H,1H3.
What are the key properties of 5-amino-N-(4-fluorophenyl)-6-formamido-2-methylhexanamide;1-methyl-3,5-di(pentan-3-yloxy)benzene;toluene?
5-amino-N-(4-fluorophenyl)-6-formamido-2-methylhexanamide;1-methyl-3,5-di(pentan-3-yloxy)benzene;toluene has a molecular weight of 637.88 g/mol, XLogP of 8.38, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(4-fluorophenyl)-6-formamido-2-methylhexanamide;1-methyl-3,5-di(pentan-3-yloxy)benzene;toluene is sourced from PubChem (CID 142843688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).