N-[2-[1-[4-(2-chloro-3-fluorophenyl)phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide

C22H18ClF4N3O — CID 10366575

IUPACN-[2-[1-[4-(2-chloro-3-fluorophenyl)phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide
SMILESCC(Nc1ncccc1NC(=O)CC(F)(F)F)c1ccc(-c2cccc(F)c2Cl)cc1
InChIInChI=1S/C22H18ClF4N3O/c1-13(14-7-9-15(10-8-14)16-4-2-5-17(24)20(16)23)29-21-18(6-3-11-28-21)30-19(31)12-22(25,26)27/h2-11,13H,12H2,1H3,(H,28,29)(H,30,31)
InChIKeyJPCXHMRPWOTFCZ-UHFFFAOYSA-N
MW451.85 g/mol
LogP6.61
Rot. Bonds6

About N-[2-[1-[4-(2-chloro-3-fluorophenyl)phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide

N-[2-[1-[4-(2-chloro-3-fluorophenyl)phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide (PubChem CID 10366575) has the molecular formula C22H18ClF4N3O and a molecular weight of 451.85 g/mol. Its IUPAC name is N-[2-[1-[4-(2-chloro-3-fluorophenyl)phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[2-[1-[4-(2-chloro-3-fluorophenyl)phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide
PubChem CID10366575
Molecular FormulaC22H18ClF4N3O
Molecular Weight451.85 g/mol
Exact Mass451.11
IUPAC NameN-[2-[1-[4-(2-chloro-3-fluorophenyl)phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide
SMILESCC(Nc1ncccc1NC(=O)CC(F)(F)F)c1ccc(-c2cccc(F)c2Cl)cc1
InChIInChI=1S/C22H18ClF4N3O/c1-13(14-7-9-15(10-8-14)16-4-2-5-17(24)20(16)23)29-21-18(6-3-11-28-21)30-19(31)12-22(25,26)27/h2-11,13H,12H2,1H3,(H,28,29)(H,30,31)
InChIKeyJPCXHMRPWOTFCZ-UHFFFAOYSA-N
XLogP6.61
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.85
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-trifluoro-N-[2-[1-[4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]ethylamino]-3-pyridinyl]propanamide
CID 10480513
N-[2-[1-[4-(2,3-dichlorophenyl)phenyl]ethylamino]-4-methyl-3-pyridinyl]-3,3,3-trifluoropropanamide
CID 10050911
N-[4-chloro-2-[1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide
CID 10075786
N-[4-chloro-2-[[(1R)-1-[4-(2-cyano-3-fluorophenyl)phenyl]ethyl]amino]-3-pyridinyl]-2-cyanoacetamide
CID 11259064
4-[1-[(2-chloro-3-pyridinyl)amino]ethyl]phenol
CID 43689985
2-[4-[1-[[4-chloro-3-(2,2,3,3,3-pentafluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]-4-fluorobenzoic acid
CID 10324760
N-cyclobutyl-2-fluoro-6-[4-[(1R)-1-[[1-(3,3,3-trifluoropropanoylamino)cyclopropanecarbonyl]amino]ethyl]phenyl]benzamide
CID 10128351
2-[1-(3-chlorophenyl)ethylamino]pyridine-3-carboxylic acid
CID 60655016
2-hydroxy-N-methyl-N-[(2S)-3-(4-methylphenyl)-2-[[3-[1-(4-methylphenyl)ethylamino]-2-pyridinyl]amino]propyl]acetamide
CID 139535670
3-chloro-N-[1-(4-ethylphenyl)ethyl]pyridin-2-amine
CID 60701697
N-[1-[4-(2,3-dichlorophenyl)phenyl]ethyl]propan-1-amine
CID 63423946
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium
CID 9397823

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[4-(2-chloro-3-fluorophenyl)phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[2-[1-[4-(2-chloro-3-fluorophenyl)phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide (CID 10366575) is N-[2-[1-[4-(2-chloro-3-fluorophenyl)phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[2-[1-[4-(2-chloro-3-fluorophenyl)phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[2-[1-[4-(2-chloro-3-fluorophenyl)phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide is CC(Nc1ncccc1NC(=O)CC(F)(F)F)c1ccc(-c2cccc(F)c2Cl)cc1.
What is the InChIKey of N-[2-[1-[4-(2-chloro-3-fluorophenyl)phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide?
The InChIKey is JPCXHMRPWOTFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N3O/c1-13(14-7-9-15(10-8-14)16-4-2-5-17(24)20(16)23)29-21-18(6-3-11-28-21)30-19(31)12-22(25,26)27/h2-11,13H,12H2,1H3,(H,28,29)(H,30,31).
What are the key properties of N-[2-[1-[4-(2-chloro-3-fluorophenyl)phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide?
N-[2-[1-[4-(2-chloro-3-fluorophenyl)phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide has a molecular weight of 451.85 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[4-(2-chloro-3-fluorophenyl)phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 10366575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).