N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide

C23H22ClF3N2O2 — CID 94013716

IUPACN-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide
SMILESO=C(C1CCC1)N(Cc1cccc(C(F)(F)F)c1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C23H22ClF3N2O2/c24-19-9-7-16(8-10-19)21-12-20(31-28-21)14-29(22(30)17-4-2-5-17)13-15-3-1-6-18(11-15)23(25,26)27/h1,3,6-11,17,20H,2,4-5,12-14H2/t20-/m0/s1
InChIKeyZSNSBRVSCBYGGS-FQEVSTJZSA-N
MW450.89 g/mol
LogP5.68
Rot. Bonds6

About N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide

N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide (PubChem CID 94013716) has the molecular formula C23H22ClF3N2O2 and a molecular weight of 450.89 g/mol. Its IUPAC name is N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide
PubChem CID94013716
Molecular FormulaC23H22ClF3N2O2
Molecular Weight450.89 g/mol
Exact Mass450.13
IUPAC NameN-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide
SMILESO=C(C1CCC1)N(Cc1cccc(C(F)(F)F)c1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C23H22ClF3N2O2/c24-19-9-7-16(8-10-19)21-12-20(31-28-21)14-29(22(30)17-4-2-5-17)13-15-3-1-6-18(11-15)23(25,26)27/h1,3,6-11,17,20H,2,4-5,12-14H2/t20-/m0/s1
InChIKeyZSNSBRVSCBYGGS-FQEVSTJZSA-N
XLogP5.68
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.89
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 24718387
N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide
CID 42815883
N-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 93307007
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 42669711
1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 42816077
N-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 93307611
N-[(3-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopropanecarboxamide
CID 42816747
N-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 93115802
N-[[(5R)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 93115677
N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 42669714
3-methyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 93307185
N-benzyl-N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclobutanecarboxamide
CID 46137877

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide (CID 94013716) is N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide is O=C(C1CCC1)N(Cc1cccc(C(F)(F)F)c1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1.
What is the InChIKey of N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide?
The InChIKey is ZSNSBRVSCBYGGS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22ClF3N2O2/c24-19-9-7-16(8-10-19)21-12-20(31-28-21)14-29(22(30)17-4-2-5-17)13-15-3-1-6-18(11-15)23(25,26)27/h1,3,6-11,17,20H,2,4-5,12-14H2/t20-/m0/s1.
What are the key properties of N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide?
N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide has a molecular weight of 450.89 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 94013716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).