4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-fluorobenzoic acid

C32H20ClF10NO4 — CID 16730184

IUPAC4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-fluorobenzoic acid
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(-c2ccc(C(=O)O)cc2F)ccc1Cl
InChIInChI=1S/C32H20ClF10NO4/c1-48-29(47)44(14-16-8-21(31(38,39)40)13-22(9-16)32(41,42)43)15-19-10-20(30(35,36)37)4-6-23(19)25-11-17(3-7-26(25)33)24-5-2-18(28(45)46)12-27(24)34/h2-13H,14-15H2,1H3,(H,45,46)
InChIKeyIYIDVKMAEMOIOY-UHFFFAOYSA-N
MW707.95 g/mol
LogP10.34
Rot. Bonds7

About 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-fluorobenzoic acid

4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-fluorobenzoic acid (PubChem CID 16730184) has the molecular formula C32H20ClF10NO4 and a molecular weight of 707.95 g/mol. Its IUPAC name is 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-fluorobenzoic acid
PubChem CID16730184
Molecular FormulaC32H20ClF10NO4
Molecular Weight707.95 g/mol
Exact Mass707.09
IUPAC Name4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-fluorobenzoic acid
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(-c2ccc(C(=O)O)cc2F)ccc1Cl
InChIInChI=1S/C32H20ClF10NO4/c1-48-29(47)44(14-16-8-21(31(38,39)40)13-22(9-16)32(41,42)43)15-19-10-20(30(35,36)37)4-6-23(19)25-11-17(3-7-26(25)33)24-5-2-18(28(45)46)12-27(24)34/h2-13H,14-15H2,1H3,(H,45,46)
InChIKeyIYIDVKMAEMOIOY-UHFFFAOYSA-N
XLogP10.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.95
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-chloro-2-methyl-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylic acid
CID 57704777
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-chlorophenyl]-3-(trifluoromethyl)benzoic acid
CID 90317186
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-chlorophenyl]-3-methylbenzoic acid
CID 90317425
2-[3-[4-(2-Chloro-4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid
CID 6734950
4'-Chloro-4,5-difluoro-3'-[[(tricyclo[3.3.1.13,7]dec-1-ylmethyl)amino]carbonyl]-[1,1'-biphenyl]-2-carboxylic acid
CID 11525435
2''-{[[3,5-Bis(trifluoromethyl)benzyl](methoxycarbonyl)amino]methyl}-2-chloro-6'-fluoro-4'-methoxy-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylic acid
CID 16730182
4-[3-[2-[[[3,5-Bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid
CID 16730252
4-[3-[2-[(4R)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoic acid
CID 25008303
2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-chloro-2-methyl-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carbaldehyde
CID 25008472
(4S,5R)-3-{[4''-acetyl-6'-chloro-2''-methyl-4-(trifluoromethyl)-1,1':3',1''-terphenyl-2-yl]methyl}-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 25008473
methyl 2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-chloro-2-methyl-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylate
CID 25010230
2-[4-Chloro-3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 44158493

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-fluorobenzoic acid (CID 16730184) is 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-fluorobenzoic acid is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(-c2ccc(C(=O)O)cc2F)ccc1Cl.
What is the InChIKey of 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-fluorobenzoic acid?
The InChIKey is IYIDVKMAEMOIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20ClF10NO4/c1-48-29(47)44(14-16-8-21(31(38,39)40)13-22(9-16)32(41,42)43)15-19-10-20(30(35,36)37)4-6-23(19)25-11-17(3-7-26(25)33)24-5-2-18(28(45)46)12-27(24)34/h2-13H,14-15H2,1H3,(H,45,46).
What are the key properties of 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-fluorobenzoic acid?
4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-fluorobenzoic acid has a molecular weight of 707.95 g/mol, XLogP of 10.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-fluorobenzoic acid is sourced from PubChem (CID 16730184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).