N-(2-chloro-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide

C21H18ClFN2O — CID 58702564

IUPACN-(2-chloro-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)N(Cc1ccc(F)cc1)c1ccnc(Cl)c1
InChIInChI=1S/C21H18ClFN2O/c22-20-14-19(12-13-24-20)25(15-17-6-9-18(23)10-7-17)21(26)11-8-16-4-2-1-3-5-16/h1-7,9-10,12-14H,8,11,15H2
InChIKeyMQXWTWRCJNCTHL-UHFFFAOYSA-N
MW368.84 g/mol
LogP5.04
Rot. Bonds6

About N-(2-chloro-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide

N-(2-chloro-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide (PubChem CID 58702564) has the molecular formula C21H18ClFN2O and a molecular weight of 368.84 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(2-chloro-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide
PubChem CID58702564
Molecular FormulaC21H18ClFN2O
Molecular Weight368.84 g/mol
Exact Mass368.11
IUPAC NameN-(2-chloro-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)N(Cc1ccc(F)cc1)c1ccnc(Cl)c1
InChIInChI=1S/C21H18ClFN2O/c22-20-14-19(12-13-24-20)25(15-17-6-9-18(23)10-7-17)21(26)11-8-16-4-2-1-3-5-16/h1-7,9-10,12-14H,8,11,15H2
InChIKeyMQXWTWRCJNCTHL-UHFFFAOYSA-N
XLogP5.04
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.84
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-chloro-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide?
The IUPAC name of N-(2-chloro-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide (CID 58702564) is N-(2-chloro-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide.
What is the SMILES notation for N-(2-chloro-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide?
The canonical SMILES for N-(2-chloro-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide is O=C(CCc1ccccc1)N(Cc1ccc(F)cc1)c1ccnc(Cl)c1.
What is the InChIKey of N-(2-chloro-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide?
The InChIKey is MQXWTWRCJNCTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O/c22-20-14-19(12-13-24-20)25(15-17-6-9-18(23)10-7-17)21(26)11-8-16-4-2-1-3-5-16/h1-7,9-10,12-14H,8,11,15H2.
What are the key properties of N-(2-chloro-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide?
N-(2-chloro-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide has a molecular weight of 368.84 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 58702564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).