N-[5-chloro-4-fluoro-2-[[2-(2-fluoro-3-methylphenyl)propylamino]methyl]phenyl]formamide;2,2-dimethylpropane;N-(4-propoxybutyl)formamide

C31H48ClF2N3O3 — CID 143284566

IUPACN-[5-chloro-4-fluoro-2-[[2-(2-fluoro-3-methylphenyl)propylamino]methyl]phenyl]formamide;2,2-dimethylpropane;N-(4-propoxybutyl)formamide
SMILESCC(C)(C)C.CCCOCCCCNC=O.Cc1cccc(C(C)CNCc2cc(F)c(Cl)cc2NC=O)c1F
InChIInChI=1S/C18H19ClF2N2O.C8H17NO2.C5H12/c1-11-4-3-5-14(18(11)21)12(2)8-22-9-13-6-16(20)15(19)7-17(13)23-10-24;1-2-6-11-7-4-3-5-9-8-10;1-5(2,3)4/h3-7,10,12,22H,8-9H2,1-2H3,(H,23,24);8H,2-7H2,1H3,(H,9,10);1-4H3
InChIKeyRCNQMUJVBYSVGI-UHFFFAOYSA-N
MW584.19 g/mol
LogP7.38
Rot. Bonds15

About N-[5-chloro-4-fluoro-2-[[2-(2-fluoro-3-methylphenyl)propylamino]methyl]phenyl]formamide;2,2-dimethylpropane;N-(4-propoxybutyl)formamide

N-[5-chloro-4-fluoro-2-[[2-(2-fluoro-3-methylphenyl)propylamino]methyl]phenyl]formamide;2,2-dimethylpropane;N-(4-propoxybutyl)formamide (PubChem CID 143284566) has the molecular formula C31H48ClF2N3O3 and a molecular weight of 584.19 g/mol. Its IUPAC name is N-[5-chloro-4-fluoro-2-[[2-(2-fluoro-3-methylphenyl)propylamino]methyl]phenyl]formamide;2,2-dimethylpropane;N-(4-propoxybutyl)formamide.

Molecular Properties

Compound NameN-[5-chloro-4-fluoro-2-[[2-(2-fluoro-3-methylphenyl)propylamino]methyl]phenyl]formamide;2,2-dimethylpropane;N-(4-propoxybutyl)formamide
PubChem CID143284566
Molecular FormulaC31H48ClF2N3O3
Molecular Weight584.19 g/mol
Exact Mass583.34
IUPAC NameN-[5-chloro-4-fluoro-2-[[2-(2-fluoro-3-methylphenyl)propylamino]methyl]phenyl]formamide;2,2-dimethylpropane;N-(4-propoxybutyl)formamide
SMILESCC(C)(C)C.CCCOCCCCNC=O.Cc1cccc(C(C)CNCc2cc(F)c(Cl)cc2NC=O)c1F
InChIInChI=1S/C18H19ClF2N2O.C8H17NO2.C5H12/c1-11-4-3-5-14(18(11)21)12(2)8-22-9-13-6-16(20)15(19)7-17(13)23-10-24;1-2-6-11-7-4-3-5-9-8-10;1-5(2,3)4/h3-7,10,12,22H,8-9H2,1-2H3,(H,23,24);8H,2-7H2,1H3,(H,9,10);1-4H3
InChIKeyRCNQMUJVBYSVGI-UHFFFAOYSA-N
XLogP7.38
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.19
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-fluoro-2-[[2-(2-fluoro-3-methylphenyl)propylamino]methyl]phenyl]formamide;2,2-dimethylpropane;N-(4-propoxybutyl)formamide?
The IUPAC name of N-[5-chloro-4-fluoro-2-[[2-(2-fluoro-3-methylphenyl)propylamino]methyl]phenyl]formamide;2,2-dimethylpropane;N-(4-propoxybutyl)formamide (CID 143284566) is N-[5-chloro-4-fluoro-2-[[2-(2-fluoro-3-methylphenyl)propylamino]methyl]phenyl]formamide;2,2-dimethylpropane;N-(4-propoxybutyl)formamide.
What is the SMILES notation for N-[5-chloro-4-fluoro-2-[[2-(2-fluoro-3-methylphenyl)propylamino]methyl]phenyl]formamide;2,2-dimethylpropane;N-(4-propoxybutyl)formamide?
The canonical SMILES for N-[5-chloro-4-fluoro-2-[[2-(2-fluoro-3-methylphenyl)propylamino]methyl]phenyl]formamide;2,2-dimethylpropane;N-(4-propoxybutyl)formamide is CC(C)(C)C.CCCOCCCCNC=O.Cc1cccc(C(C)CNCc2cc(F)c(Cl)cc2NC=O)c1F.
What is the InChIKey of N-[5-chloro-4-fluoro-2-[[2-(2-fluoro-3-methylphenyl)propylamino]methyl]phenyl]formamide;2,2-dimethylpropane;N-(4-propoxybutyl)formamide?
The InChIKey is RCNQMUJVBYSVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N2O.C8H17NO2.C5H12/c1-11-4-3-5-14(18(11)21)12(2)8-22-9-13-6-16(20)15(19)7-17(13)23-10-24;1-2-6-11-7-4-3-5-9-8-10;1-5(2,3)4/h3-7,10,12,22H,8-9H2,1-2H3,(H,23,24);8H,2-7H2,1H3,(H,9,10);1-4H3.
What are the key properties of N-[5-chloro-4-fluoro-2-[[2-(2-fluoro-3-methylphenyl)propylamino]methyl]phenyl]formamide;2,2-dimethylpropane;N-(4-propoxybutyl)formamide?
N-[5-chloro-4-fluoro-2-[[2-(2-fluoro-3-methylphenyl)propylamino]methyl]phenyl]formamide;2,2-dimethylpropane;N-(4-propoxybutyl)formamide has a molecular weight of 584.19 g/mol, XLogP of 7.38, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-fluoro-2-[[2-(2-fluoro-3-methylphenyl)propylamino]methyl]phenyl]formamide;2,2-dimethylpropane;N-(4-propoxybutyl)formamide is sourced from PubChem (CID 143284566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).