methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate

C21H22F3NO4 — CID 162534582

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H22F3NO4/c1-20(2,3)29-19(27)25-17(18(26)28-4)14-10-8-13(9-11-14)15-6-5-7-16(12-15)21(22,23)24/h5-12,17H,1-4H3,(H,25,27)
InChIKeyDHQDWBKBTFIQFI-UHFFFAOYSA-N
MW409.40 g/mol
LogP5.11
Rot. Bonds4

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate (PubChem CID 162534582) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate
PubChem CID162534582
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H22F3NO4/c1-20(2,3)29-19(27)25-17(18(26)28-4)14-10-8-13(9-11-14)15-6-5-7-16(12-15)21(22,23)24/h5-12,17H,1-4H3,(H,25,27)
InChIKeyDHQDWBKBTFIQFI-UHFFFAOYSA-N
XLogP5.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.40
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)acetate
CID 46184727
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 24903486
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 22309176
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
methyl (2R)-2-[3,5-bis(3-ethynylphenyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 102221933
methyl 2-[4-(carbamothioylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 22980974
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
tert-butyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 59536907
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 7020839
tert-butyl N-[1-cyclopropyl-2-[N-methyl-3-[4-(trifluoromethyl)phenyl]anilino]-2-oxoethyl]carbamate
CID 118222684
tert-butyl N-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]carbamate
CID 131741096
methyl N-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]carbamate
CID 134800899

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate (CID 162534582) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate is COC(=O)C(NC(=O)OC(C)(C)C)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate?
The InChIKey is DHQDWBKBTFIQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-20(2,3)29-19(27)25-17(18(26)28-4)14-10-8-13(9-11-14)15-6-5-7-16(12-15)21(22,23)24/h5-12,17H,1-4H3,(H,25,27).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate has a molecular weight of 409.40 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate is sourced from PubChem (CID 162534582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).