ethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate

C28H25F6NO4 — CID 87306026

IUPACethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate
SMILESCCOC(=O)c1ccc(C(=O)NCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)cc1
InChIInChI=1S/C28H25F6NO4/c1-2-39-26(37)21-10-8-20(9-11-21)25(36)35-15-22(19-6-4-3-5-7-19)17-38-16-18-12-23(27(29,30)31)14-24(13-18)28(32,33)34/h3-14,22H,2,15-17H2,1H3,(H,35,36)
InChIKeyOYKMZNKIIRNXTN-UHFFFAOYSA-N
MW553.50 g/mol
LogP6.63
Rot. Bonds10

About ethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate

ethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate (PubChem CID 87306026) has the molecular formula C28H25F6NO4 and a molecular weight of 553.50 g/mol. Its IUPAC name is ethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate
PubChem CID87306026
Molecular FormulaC28H25F6NO4
Molecular Weight553.50 g/mol
Exact Mass553.17
IUPAC Nameethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate
SMILESCCOC(=O)c1ccc(C(=O)NCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)cc1
InChIInChI=1S/C28H25F6NO4/c1-2-39-26(37)21-10-8-20(9-11-21)25(36)35-15-22(19-6-4-3-5-7-19)17-38-16-18-12-23(27(29,30)31)14-24(13-18)28(32,33)34/h3-14,22H,2,15-17H2,1H3,(H,35,36)
InChIKeyOYKMZNKIIRNXTN-UHFFFAOYSA-N
XLogP6.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.50
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate with MolForge

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Related Compounds

N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(diethylamino)benzamide;hydrochloride
CID 87305278
[4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]phenyl]-tert-butylcarbamic acid
CID 89103512
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 86624059
1-benzyl-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]pyridin-1-ium-3-carboxamide chloride
CID 87304686
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-methylpyridin-1-ium-3-carboxamide
CID 87304802
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-2,6-dichloropyridine-3-carboxamide
CID 87306390
4-amino-N-[3-[(3,4-dichlorophenyl)methoxy]-2-phenylpropyl]benzamide
CID 67196881
N-[3-[(3,5-difluorophenyl)methoxy]-2-phenylpropyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 67196995
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
1-[2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]amino]-2-oxoethyl]-2-ethylpiperidine-4-carboxylic acid
CID 87787011
[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-phenylcarbamic acid
CID 87304832
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylbut-2-enoate
CID 86624036

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate?
The IUPAC name of ethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate (CID 87306026) is ethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate.
What is the SMILES notation for ethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate?
The canonical SMILES for ethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate is CCOC(=O)c1ccc(C(=O)NCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate?
The InChIKey is OYKMZNKIIRNXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F6NO4/c1-2-39-26(37)21-10-8-20(9-11-21)25(36)35-15-22(19-6-4-3-5-7-19)17-38-16-18-12-23(27(29,30)31)14-24(13-18)28(32,33)34/h3-14,22H,2,15-17H2,1H3,(H,35,36).
What are the key properties of ethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate?
ethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate has a molecular weight of 553.50 g/mol, XLogP of 6.63, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate is sourced from PubChem (CID 87306026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).