N-(4-piperidin-3-ylphenyl)-4-propylbenzamide;4-(2-pyrrolidin-3-ylethyl)aniline;5-(trifluoromethyl)pyridine-2-carboxylic acid

C40H48F3N5O3 — CID 89103939

IUPACN-(4-piperidin-3-ylphenyl)-4-propylbenzamide;4-(2-pyrrolidin-3-ylethyl)aniline;5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCCCc1ccc(C(=O)Nc2ccc(C3CCCNC3)cc2)cc1.Nc1ccc(CCC2CCNC2)cc1.O=C(O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H26N2O.C12H18N2.C7H4F3NO2/c1-2-4-16-6-8-18(9-7-16)21(24)23-20-12-10-17(11-13-20)19-5-3-14-22-15-19;13-12-5-3-10(4-6-12)1-2-11-7-8-14-9-11;8-7(9,10)4-1-2-5(6(12)13)11-3-4/h6-13,19,22H,2-5,14-15H2,1H3,(H,23,24);3-6,11,14H,1-2,7-9,13H2;1-3H,(H,12,13)
InChIKeyBHFGRINPZMMMHF-UHFFFAOYSA-N
MW703.85 g/mol
LogP7.97
Rot. Bonds9

About N-(4-piperidin-3-ylphenyl)-4-propylbenzamide;4-(2-pyrrolidin-3-ylethyl)aniline;5-(trifluoromethyl)pyridine-2-carboxylic acid

N-(4-piperidin-3-ylphenyl)-4-propylbenzamide;4-(2-pyrrolidin-3-ylethyl)aniline;5-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 89103939) has the molecular formula C40H48F3N5O3 and a molecular weight of 703.85 g/mol. Its IUPAC name is N-(4-piperidin-3-ylphenyl)-4-propylbenzamide;4-(2-pyrrolidin-3-ylethyl)aniline;5-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound NameN-(4-piperidin-3-ylphenyl)-4-propylbenzamide;4-(2-pyrrolidin-3-ylethyl)aniline;5-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID89103939
Molecular FormulaC40H48F3N5O3
Molecular Weight703.85 g/mol
Exact Mass703.37
IUPAC NameN-(4-piperidin-3-ylphenyl)-4-propylbenzamide;4-(2-pyrrolidin-3-ylethyl)aniline;5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCCCc1ccc(C(=O)Nc2ccc(C3CCCNC3)cc2)cc1.Nc1ccc(CCC2CCNC2)cc1.O=C(O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H26N2O.C12H18N2.C7H4F3NO2/c1-2-4-16-6-8-18(9-7-16)21(24)23-20-12-10-17(11-13-20)19-5-3-14-22-15-19;13-12-5-3-10(4-6-12)1-2-11-7-8-14-9-11;8-7(9,10)4-1-2-5(6(12)13)11-3-4/h6-13,19,22H,2-5,14-15H2,1H3,(H,23,24);3-6,11,14H,1-2,7-9,13H2;1-3H,(H,12,13)
InChIKeyBHFGRINPZMMMHF-UHFFFAOYSA-N
XLogP7.97
TPSA129.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.85
LogP ≤ 57.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-piperidin-3-ylphenyl)-4-propylbenzamide;4-(2-pyrrolidin-3-ylethyl)aniline;5-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of N-(4-piperidin-3-ylphenyl)-4-propylbenzamide;4-(2-pyrrolidin-3-ylethyl)aniline;5-(trifluoromethyl)pyridine-2-carboxylic acid (CID 89103939) is N-(4-piperidin-3-ylphenyl)-4-propylbenzamide;4-(2-pyrrolidin-3-ylethyl)aniline;5-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for N-(4-piperidin-3-ylphenyl)-4-propylbenzamide;4-(2-pyrrolidin-3-ylethyl)aniline;5-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for N-(4-piperidin-3-ylphenyl)-4-propylbenzamide;4-(2-pyrrolidin-3-ylethyl)aniline;5-(trifluoromethyl)pyridine-2-carboxylic acid is CCCc1ccc(C(=O)Nc2ccc(C3CCCNC3)cc2)cc1.Nc1ccc(CCC2CCNC2)cc1.O=C(O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-(4-piperidin-3-ylphenyl)-4-propylbenzamide;4-(2-pyrrolidin-3-ylethyl)aniline;5-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is BHFGRINPZMMMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O.C12H18N2.C7H4F3NO2/c1-2-4-16-6-8-18(9-7-16)21(24)23-20-12-10-17(11-13-20)19-5-3-14-22-15-19;13-12-5-3-10(4-6-12)1-2-11-7-8-14-9-11;8-7(9,10)4-1-2-5(6(12)13)11-3-4/h6-13,19,22H,2-5,14-15H2,1H3,(H,23,24);3-6,11,14H,1-2,7-9,13H2;1-3H,(H,12,13).
What are the key properties of N-(4-piperidin-3-ylphenyl)-4-propylbenzamide;4-(2-pyrrolidin-3-ylethyl)aniline;5-(trifluoromethyl)pyridine-2-carboxylic acid?
N-(4-piperidin-3-ylphenyl)-4-propylbenzamide;4-(2-pyrrolidin-3-ylethyl)aniline;5-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 703.85 g/mol, XLogP of 7.97, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-piperidin-3-ylphenyl)-4-propylbenzamide;4-(2-pyrrolidin-3-ylethyl)aniline;5-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 89103939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).