methyl 4-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate

C25H25F3N2O5 — CID 45486753

IUPACmethyl 4-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2CC([C@@H]3CCC[C@H]3C(=O)NCc3ccc(OC(F)(F)F)cc3)=NO2)cc1
InChIInChI=1S/C25H25F3N2O5/c1-33-24(32)17-9-7-16(8-10-17)22-13-21(30-35-22)19-3-2-4-20(19)23(31)29-14-15-5-11-18(12-6-15)34-25(26,27)28/h5-12,19-20,22H,2-4,13-14H2,1H3,(H,29,31)/t19-,20-,22?/m1/s1
InChIKeyIQZRAYIHGHWJCX-JLMWTWJWSA-N
MW490.48 g/mol
LogP4.92
Rot. Bonds7

About methyl 4-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate

methyl 4-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate (PubChem CID 45486753) has the molecular formula C25H25F3N2O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is methyl 4-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate
PubChem CID45486753
Molecular FormulaC25H25F3N2O5
Molecular Weight490.48 g/mol
Exact Mass490.17
IUPAC Namemethyl 4-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2CC([C@@H]3CCC[C@H]3C(=O)NCc3ccc(OC(F)(F)F)cc3)=NO2)cc1
InChIInChI=1S/C25H25F3N2O5/c1-33-24(32)17-9-7-16(8-10-17)22-13-21(30-35-22)19-3-2-4-20(19)23(31)29-14-15-5-11-18(12-6-15)34-25(26,27)28/h5-12,19-20,22H,2-4,13-14H2,1H3,(H,29,31)/t19-,20-,22?/m1/s1
InChIKeyIQZRAYIHGHWJCX-JLMWTWJWSA-N
XLogP4.92
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 129520967
2-[[4-[[4-Methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 127042148
N-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16681872
N-[(4-methoxyphenyl)methyl]-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16745449
N-((trans-2-(1-hydroxy-3-phenylpropyl)cyclopentyl)methyl)-4-(trifluoromethoxy)benzamide
CID 44408776
trans-2-(5-methyl-5-phenyl-4,5-dihydroisoxazol-3-yl)-N-(4-(trifluoromethoxy)benzyl)cyclopentanecarboxamide
CID 44555493
trans-2-(5-phenyl-4,5-dihydrooxazol-2-yl)-N-(4-(trifluoromethoxy)benzyl)cyclopentanecarboxamide
CID 44555494
trans-Methyl 3-(3-(2-(4-(trifluoromethoxy)benzylcarbamoyl)cyclopentyl)-4,5-dihydroisoxazol-5-yl)benzoate
CID 44555495
trans-2-(5-(4-chlorophenyl)-4,5-dihydroisoxazol-3-yl)-N-(4-(trifluoromethoxy)benzyl)cyclopentanecarboxamide
CID 45486749
trans-2-(5-(3-chlorophenyl)-4,5-dihydroisoxazol-3-yl)-N-(4-(trifluoromethoxy)benzyl)cyclopentanecarboxamide
CID 45486750
trans-2-(5-phenyl-4,5-dihydroisoxazol-3-yl)-N-(4-(trifluoromethoxy)benzyl)cyclopentanecarboxamide
CID 45486800
trans-N-(4-(trifluoromethoxy)benzyl)-2-(5-(4-(trifluoromethoxy)phenyl)-4,5-dihydroisoxazol-3-yl)cyclopentanecarboxamide
CID 45486818

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate?
The IUPAC name of methyl 4-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate (CID 45486753) is methyl 4-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate is COC(=O)c1ccc(C2CC([C@@H]3CCC[C@H]3C(=O)NCc3ccc(OC(F)(F)F)cc3)=NO2)cc1.
What is the InChIKey of methyl 4-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate?
The InChIKey is IQZRAYIHGHWJCX-JLMWTWJWSA-N. The full InChI is InChI=1S/C25H25F3N2O5/c1-33-24(32)17-9-7-16(8-10-17)22-13-21(30-35-22)19-3-2-4-20(19)23(31)29-14-15-5-11-18(12-6-15)34-25(26,27)28/h5-12,19-20,22H,2-4,13-14H2,1H3,(H,29,31)/t19-,20-,22?/m1/s1.
What are the key properties of methyl 4-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate?
methyl 4-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate has a molecular weight of 490.48 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(1R,2R)-2-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentyl]-4,5-dihydro-1,2-oxazol-5-yl]benzoate is sourced from PubChem (CID 45486753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).