N-[4-[1-(2-chloro-4-fluoropyridine-3-carbonyl)piperidin-4-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanamide

C28H29ClFN3O4 — CID 171697456

IUPACN-[4-[1-(2-chloro-4-fluoropyridine-3-carbonyl)piperidin-4-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)Nc2ccc(C3CCN(C(=O)c4c(F)ccnc4Cl)CC3)cc2)c(OC)c1
InChIInChI=1S/C28H29ClFN3O4/c1-36-22-9-5-20(24(17-22)37-2)6-10-25(34)32-21-7-3-18(4-8-21)19-12-15-33(16-13-19)28(35)26-23(30)11-14-31-27(26)29/h3-5,7-9,11,14,17,19H,6,10,12-13,15-16H2,1-2H3,(H,32,34)
InChIKeyUNKAKNDCAVEMDL-UHFFFAOYSA-N
MW526.01 g/mol
LogP5.48
Rot. Bonds8

About N-[4-[1-(2-chloro-4-fluoropyridine-3-carbonyl)piperidin-4-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanamide

N-[4-[1-(2-chloro-4-fluoropyridine-3-carbonyl)piperidin-4-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanamide (PubChem CID 171697456) has the molecular formula C28H29ClFN3O4 and a molecular weight of 526.01 g/mol. Its IUPAC name is N-[4-[1-(2-chloro-4-fluoropyridine-3-carbonyl)piperidin-4-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[4-[1-(2-chloro-4-fluoropyridine-3-carbonyl)piperidin-4-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanamide
PubChem CID171697456
Molecular FormulaC28H29ClFN3O4
Molecular Weight526.01 g/mol
Exact Mass525.18
IUPAC NameN-[4-[1-(2-chloro-4-fluoropyridine-3-carbonyl)piperidin-4-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)Nc2ccc(C3CCN(C(=O)c4c(F)ccnc4Cl)CC3)cc2)c(OC)c1
InChIInChI=1S/C28H29ClFN3O4/c1-36-22-9-5-20(24(17-22)37-2)6-10-25(34)32-21-7-3-18(4-8-21)19-12-15-33(16-13-19)28(35)26-23(30)11-14-31-27(26)29/h3-5,7-9,11,14,17,19H,6,10,12-13,15-16H2,1-2H3,(H,32,34)
InChIKeyUNKAKNDCAVEMDL-UHFFFAOYSA-N
XLogP5.48
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.01
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2-chloro-4-fluoropyridine-3-carbonyl)piperidin-4-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanamide?
The IUPAC name of N-[4-[1-(2-chloro-4-fluoropyridine-3-carbonyl)piperidin-4-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanamide (CID 171697456) is N-[4-[1-(2-chloro-4-fluoropyridine-3-carbonyl)piperidin-4-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for N-[4-[1-(2-chloro-4-fluoropyridine-3-carbonyl)piperidin-4-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanamide?
The canonical SMILES for N-[4-[1-(2-chloro-4-fluoropyridine-3-carbonyl)piperidin-4-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanamide is COc1ccc(CCC(=O)Nc2ccc(C3CCN(C(=O)c4c(F)ccnc4Cl)CC3)cc2)c(OC)c1.
What is the InChIKey of N-[4-[1-(2-chloro-4-fluoropyridine-3-carbonyl)piperidin-4-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanamide?
The InChIKey is UNKAKNDCAVEMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O4/c1-36-22-9-5-20(24(17-22)37-2)6-10-25(34)32-21-7-3-18(4-8-21)19-12-15-33(16-13-19)28(35)26-23(30)11-14-31-27(26)29/h3-5,7-9,11,14,17,19H,6,10,12-13,15-16H2,1-2H3,(H,32,34).
What are the key properties of N-[4-[1-(2-chloro-4-fluoropyridine-3-carbonyl)piperidin-4-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanamide?
N-[4-[1-(2-chloro-4-fluoropyridine-3-carbonyl)piperidin-4-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanamide has a molecular weight of 526.01 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2-chloro-4-fluoropyridine-3-carbonyl)piperidin-4-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 171697456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).