N-[(2,4-difluorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopentanecarboxamide

C25H29F2N3O2 — CID 42789867

IUPACN-[(2,4-difluorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopentanecarboxamide
SMILESCN(C)c1ccc(C2=NOC(CN(Cc3ccc(F)cc3F)C(=O)C3CCCC3)C2)cc1
InChIInChI=1S/C25H29F2N3O2/c1-29(2)21-11-8-17(9-12-21)24-14-22(32-28-24)16-30(25(31)18-5-3-4-6-18)15-19-7-10-20(26)13-23(19)27/h7-13,18,22H,3-6,14-16H2,1-2H3
InChIKeyFNZLKHQITXRFEF-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.74
Rot. Bonds7

About N-[(2,4-difluorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopentanecarboxamide

N-[(2,4-difluorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopentanecarboxamide (PubChem CID 42789867) has the molecular formula C25H29F2N3O2 and a molecular weight of 441.52 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopentanecarboxamide
PubChem CID42789867
Molecular FormulaC25H29F2N3O2
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC NameN-[(2,4-difluorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopentanecarboxamide
SMILESCN(C)c1ccc(C2=NOC(CN(Cc3ccc(F)cc3F)C(=O)C3CCCC3)C2)cc1
InChIInChI=1S/C25H29F2N3O2/c1-29(2)21-11-8-17(9-12-21)24-14-22(32-28-24)16-30(25(31)18-5-3-4-6-18)15-19-7-10-20(26)13-23(19)27/h7-13,18,22H,3-6,14-16H2,1-2H3
InChIKeyFNZLKHQITXRFEF-UHFFFAOYSA-N
XLogP4.74
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopropanecarboxamide
CID 46127422
N-[(2,4-difluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclobutanecarboxamide
CID 42790194
N-[(2-fluorophenyl)methyl]-N-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopentanecarboxamide
CID 93064418
N-[[(5R)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 93115677
N-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 93115672
3-tert-butyl-1-[(2,4-difluorophenyl)methyl]-1-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 7415390
N-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 93307007
1-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-3-ethylurea
CID 93308079
N-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 24718387
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-fluorobenzamide
CID 42669710
1-[(2,4-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 3285154
N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-fluorobenzamide
CID 42815801

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopentanecarboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopentanecarboxamide (CID 42789867) is N-[(2,4-difluorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopentanecarboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopentanecarboxamide is CN(C)c1ccc(C2=NOC(CN(Cc3ccc(F)cc3F)C(=O)C3CCCC3)C2)cc1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopentanecarboxamide?
The InChIKey is FNZLKHQITXRFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O2/c1-29(2)21-11-8-17(9-12-21)24-14-22(32-28-24)16-30(25(31)18-5-3-4-6-18)15-19-7-10-20(26)13-23(19)27/h7-13,18,22H,3-6,14-16H2,1-2H3.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopentanecarboxamide?
N-[(2,4-difluorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopentanecarboxamide has a molecular weight of 441.52 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopentanecarboxamide is sourced from PubChem (CID 42789867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).