(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methanamine;N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;methane;1-(2-phenoxyethyl)piperidine-4-carboxylic acid

C53H60Cl2F2N6O5 — CID 160555588

IUPAC(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methanamine;N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;methane;1-(2-phenoxyethyl)piperidine-4-carboxylic acid
SMILESC.NC(c1ccc(Cl)cc1)c1ccc(F)cn1.O=C(NC(c1ccc(Cl)cc1)c1ccc(F)cn1)C1CCN(CCOc2ccccc2)CC1.O=C(O)C1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C26H27ClFN3O2.C14H19NO3.C12H10ClFN2.CH4/c27-21-8-6-19(7-9-21)25(24-11-10-22(28)18-29-24)30-26(32)20-12-14-31(15-13-20)16-17-33-23-4-2-1-3-5-23;16-14(17)12-6-8-15(9-7-12)10-11-18-13-4-2-1-3-5-13;13-9-3-1-8(2-4-9)12(15)11-6-5-10(14)7-16-11;/h1-11,18,20,25H,12-17H2,(H,30,32);1-5,12H,6-11H2,(H,16,17);1-7,12H,15H2;1H4
InChIKeyQYQHNMZDIVSWJL-UHFFFAOYSA-N
MW970.00 g/mol
LogP10.29
Rot. Bonds15

About (4-chlorophenyl)-(5-fluoro-2-pyridinyl)methanamine;N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;methane;1-(2-phenoxyethyl)piperidine-4-carboxylic acid

(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methanamine;N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;methane;1-(2-phenoxyethyl)piperidine-4-carboxylic acid (PubChem CID 160555588) has the molecular formula C53H60Cl2F2N6O5 and a molecular weight of 970.00 g/mol. Its IUPAC name is (4-chlorophenyl)-(5-fluoro-2-pyridinyl)methanamine;N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;methane;1-(2-phenoxyethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methanamine;N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;methane;1-(2-phenoxyethyl)piperidine-4-carboxylic acid
PubChem CID160555588
Molecular FormulaC53H60Cl2F2N6O5
Molecular Weight970.00 g/mol
Exact Mass968.40
IUPAC Name(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methanamine;N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;methane;1-(2-phenoxyethyl)piperidine-4-carboxylic acid
SMILESC.NC(c1ccc(Cl)cc1)c1ccc(F)cn1.O=C(NC(c1ccc(Cl)cc1)c1ccc(F)cn1)C1CCN(CCOc2ccccc2)CC1.O=C(O)C1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C26H27ClFN3O2.C14H19NO3.C12H10ClFN2.CH4/c27-21-8-6-19(7-9-21)25(24-11-10-22(28)18-29-24)30-26(32)20-12-14-31(15-13-20)16-17-33-23-4-2-1-3-5-23;16-14(17)12-6-8-15(9-7-12)10-11-18-13-4-2-1-3-5-13;13-9-3-1-8(2-4-9)12(15)11-6-5-10(14)7-16-11;/h1-11,18,20,25H,12-17H2,(H,30,32);1-5,12H,6-11H2,(H,16,17);1-7,12H,15H2;1H4
InChIKeyQYQHNMZDIVSWJL-UHFFFAOYSA-N
XLogP10.29
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.00
LogP ≤ 510.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4-chlorophenyl)-(5-fluoro-2-pyridinyl)methanamine;N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;methane;1-(2-phenoxyethyl)piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(5-fluoro-2-pyridinyl)methanamine;N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;methane;1-(2-phenoxyethyl)piperidine-4-carboxylic acid?
The IUPAC name of (4-chlorophenyl)-(5-fluoro-2-pyridinyl)methanamine;N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;methane;1-(2-phenoxyethyl)piperidine-4-carboxylic acid (CID 160555588) is (4-chlorophenyl)-(5-fluoro-2-pyridinyl)methanamine;N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;methane;1-(2-phenoxyethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for (4-chlorophenyl)-(5-fluoro-2-pyridinyl)methanamine;N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;methane;1-(2-phenoxyethyl)piperidine-4-carboxylic acid?
The canonical SMILES for (4-chlorophenyl)-(5-fluoro-2-pyridinyl)methanamine;N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;methane;1-(2-phenoxyethyl)piperidine-4-carboxylic acid is C.NC(c1ccc(Cl)cc1)c1ccc(F)cn1.O=C(NC(c1ccc(Cl)cc1)c1ccc(F)cn1)C1CCN(CCOc2ccccc2)CC1.O=C(O)C1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of (4-chlorophenyl)-(5-fluoro-2-pyridinyl)methanamine;N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;methane;1-(2-phenoxyethyl)piperidine-4-carboxylic acid?
The InChIKey is QYQHNMZDIVSWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O2.C14H19NO3.C12H10ClFN2.CH4/c27-21-8-6-19(7-9-21)25(24-11-10-22(28)18-29-24)30-26(32)20-12-14-31(15-13-20)16-17-33-23-4-2-1-3-5-23;16-14(17)12-6-8-15(9-7-12)10-11-18-13-4-2-1-3-5-13;13-9-3-1-8(2-4-9)12(15)11-6-5-10(14)7-16-11;/h1-11,18,20,25H,12-17H2,(H,30,32);1-5,12H,6-11H2,(H,16,17);1-7,12H,15H2;1H4.
What are the key properties of (4-chlorophenyl)-(5-fluoro-2-pyridinyl)methanamine;N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;methane;1-(2-phenoxyethyl)piperidine-4-carboxylic acid?
(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methanamine;N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;methane;1-(2-phenoxyethyl)piperidine-4-carboxylic acid has a molecular weight of 970.00 g/mol, XLogP of 10.29, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(5-fluoro-2-pyridinyl)methanamine;N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;methane;1-(2-phenoxyethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 160555588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).