ethane;methyl 4-[(2R)-2-[4-fluoro-3-(2-methylpropyl)phenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]benzoate

C38H35F10NO3 — CID 143471856

IUPACethane;methyl 4-[(2R)-2-[4-fluoro-3-(2-methylpropyl)phenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]benzoate
SMILESCC.COC(=O)c1ccc(C[C@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(C(F)(F)C(F)F)c2)c2ccc(F)c(CC(C)C)c2)cc1
InChIInChI=1S/C36H29F10NO3.C2H6/c1-19(2)12-23-13-24(9-11-29(23)38)34(18-20-4-6-21(7-5-20)32(49)50-3,25-15-26(17-27(37)16-25)35(42,43)33(40)41)47-31(48)22-8-10-30(39)28(14-22)36(44,45)46;1-2/h4-11,13-17,19,33H,12,18H2,1-3H3,(H,47,48);1-2H3/t34-;/m1./s1
InChIKeyNEVDZYYNBXVMJN-MDYNBEAQSA-N
MW743.68 g/mol
LogP10.41
Rot. Bonds11

About ethane;methyl 4-[(2R)-2-[4-fluoro-3-(2-methylpropyl)phenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]benzoate

ethane;methyl 4-[(2R)-2-[4-fluoro-3-(2-methylpropyl)phenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]benzoate (PubChem CID 143471856) has the molecular formula C38H35F10NO3 and a molecular weight of 743.68 g/mol. Its IUPAC name is ethane;methyl 4-[(2R)-2-[4-fluoro-3-(2-methylpropyl)phenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]benzoate.

Molecular Properties

Compound Nameethane;methyl 4-[(2R)-2-[4-fluoro-3-(2-methylpropyl)phenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]benzoate
PubChem CID143471856
Molecular FormulaC38H35F10NO3
Molecular Weight743.68 g/mol
Exact Mass743.25
IUPAC Nameethane;methyl 4-[(2R)-2-[4-fluoro-3-(2-methylpropyl)phenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]benzoate
SMILESCC.COC(=O)c1ccc(C[C@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(C(F)(F)C(F)F)c2)c2ccc(F)c(CC(C)C)c2)cc1
InChIInChI=1S/C36H29F10NO3.C2H6/c1-19(2)12-23-13-24(9-11-29(23)38)34(18-20-4-6-21(7-5-20)32(49)50-3,25-15-26(17-27(37)16-25)35(42,43)33(40)41)47-31(48)22-8-10-30(39)28(14-22)36(44,45)46;1-2/h4-11,13-17,19,33H,12,18H2,1-3H3,(H,47,48);1-2H3/t34-;/m1./s1
InChIKeyNEVDZYYNBXVMJN-MDYNBEAQSA-N
XLogP10.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.68
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze ethane;methyl 4-[(2R)-2-[4-fluoro-3-(2-methylpropyl)phenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]benzoate 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 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate
CID 5459580
Methyl 4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]benzoate
CID 90681443
methyl 3-[4-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]naphthalen-1-yl]benzoate
CID 127035947
methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate
CID 5459526
2-[[4-(4-Acetamido-4-phenylpiperidin-1-yl)-2-(3,4-difluorophenyl)butyl]-benzoylamino]ethyl benzoate
CID 15296473
US10568876, Example 98
CID 118928269
Methyl 4-(4-{[2-(1-benzylpiperidin-4-yl)ethyl]carbamoyl}phenyl)benzoate
CID 162370307
4-(2-Diphenylacetylamino-2-phenyl-ethyl)-benzoic acid methyl ester
CID 10026731
methyl 4-[(E,1R)-1-[(4-phenylbenzoyl)amino]-2-propylhex-2-enyl]benzoate
CID 44592688
Methyl 4-[[[3,5-bis[[(4-methoxycarbonylphenyl)methylamino]methyl]-2,4,6-trimethylphenyl]methylamino]methyl]benzoate
CID 162653914
methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
CID 5459542
methyl 4-[(Z,4R)-5-[(3,5-difluorophenyl)methylamino]-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
CID 5459576

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[(2R)-2-[4-fluoro-3-(2-methylpropyl)phenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]benzoate?
The IUPAC name of ethane;methyl 4-[(2R)-2-[4-fluoro-3-(2-methylpropyl)phenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]benzoate (CID 143471856) is ethane;methyl 4-[(2R)-2-[4-fluoro-3-(2-methylpropyl)phenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]benzoate.
What is the SMILES notation for ethane;methyl 4-[(2R)-2-[4-fluoro-3-(2-methylpropyl)phenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]benzoate?
The canonical SMILES for ethane;methyl 4-[(2R)-2-[4-fluoro-3-(2-methylpropyl)phenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]benzoate is CC.COC(=O)c1ccc(C[C@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(C(F)(F)C(F)F)c2)c2ccc(F)c(CC(C)C)c2)cc1.
What is the InChIKey of ethane;methyl 4-[(2R)-2-[4-fluoro-3-(2-methylpropyl)phenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]benzoate?
The InChIKey is NEVDZYYNBXVMJN-MDYNBEAQSA-N. The full InChI is InChI=1S/C36H29F10NO3.C2H6/c1-19(2)12-23-13-24(9-11-29(23)38)34(18-20-4-6-21(7-5-20)32(49)50-3,25-15-26(17-27(37)16-25)35(42,43)33(40)41)47-31(48)22-8-10-30(39)28(14-22)36(44,45)46;1-2/h4-11,13-17,19,33H,12,18H2,1-3H3,(H,47,48);1-2H3/t34-;/m1./s1.
What are the key properties of ethane;methyl 4-[(2R)-2-[4-fluoro-3-(2-methylpropyl)phenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]benzoate?
ethane;methyl 4-[(2R)-2-[4-fluoro-3-(2-methylpropyl)phenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]benzoate has a molecular weight of 743.68 g/mol, XLogP of 10.41, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[(2R)-2-[4-fluoro-3-(2-methylpropyl)phenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]ethyl]benzoate is sourced from PubChem (CID 143471856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).