trans-(1R,2R)-2-[5-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide

C23H22ClF3N2O3 — CID 45486749

IUPACtrans-(1R,2R)-2-[5-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCC[C@H]1C1=NOC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H22ClF3N2O3/c24-16-8-6-15(7-9-16)21-12-20(29-32-21)18-2-1-3-19(18)22(30)28-13-14-4-10-17(11-5-14)31-23(25,26)27/h4-11,18-19,21H,1-3,12-13H2,(H,28,30)/t18-,19-,21?/m1/s1
InChIKeyGORXQQIWJHDIEN-AQFHOAJTSA-N
MW466.89 g/mol
LogP5.79
Rot. Bonds6

About trans-(1R,2R)-2-[5-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide

trans-(1R,2R)-2-[5-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide (PubChem CID 45486749) has the molecular formula C23H22ClF3N2O3 and a molecular weight of 466.89 g/mol. Its IUPAC name is trans-(1R,2R)-2-[5-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[5-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide
PubChem CID45486749
Molecular FormulaC23H22ClF3N2O3
Molecular Weight466.89 g/mol
Exact Mass466.13
IUPAC Nametrans-(1R,2R)-2-[5-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCC[C@H]1C1=NOC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H22ClF3N2O3/c24-16-8-6-15(7-9-16)21-12-20(29-32-21)18-2-1-3-19(18)22(30)28-13-14-4-10-17(11-5-14)31-23(25,26)27/h4-11,18-19,21H,1-3,12-13H2,(H,28,30)/t18-,19-,21?/m1/s1
InChIKeyGORXQQIWJHDIEN-AQFHOAJTSA-N
XLogP5.79
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.89
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[5-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[5-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide (CID 45486749) is trans-(1R,2R)-2-[5-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[5-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[5-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CCC[C@H]1C1=NOC(c2ccc(Cl)cc2)C1.
What is the InChIKey of trans-(1R,2R)-2-[5-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide?
The InChIKey is GORXQQIWJHDIEN-AQFHOAJTSA-N. The full InChI is InChI=1S/C23H22ClF3N2O3/c24-16-8-6-15(7-9-16)21-12-20(29-32-21)18-2-1-3-19(18)22(30)28-13-14-4-10-17(11-5-14)31-23(25,26)27/h4-11,18-19,21H,1-3,12-13H2,(H,28,30)/t18-,19-,21?/m1/s1.
What are the key properties of trans-(1R,2R)-2-[5-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide?
trans-(1R,2R)-2-[5-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide has a molecular weight of 466.89 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[5-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 45486749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).