tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate;4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid

C42H36Cl4F6N2O4 — CID 160547846

IUPACtert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate;4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=NC[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)O.Cc1cc(C2=NC[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H22Cl2F3NO2.C19H14Cl2F3NO2/c1-13-7-14(5-6-18(13)20(30)31-21(2,3)4)19-11-22(12-29-19,23(26,27)28)15-8-16(24)10-17(25)9-15;1-10-4-11(2-3-15(10)17(26)27)16-8-18(9-25-16,19(22,23)24)12-5-13(20)7-14(21)6-12/h5-10H,11-12H2,1-4H3;2-7H,8-9H2,1H3,(H,26,27)/t22-;18-/m00/s1
InChIKeyQXQYVBOQMXZJHW-XHBOBUFASA-N
MW888.56 g/mol
LogP12.64
Rot. Bonds6

About tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate;4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid

tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate;4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid (PubChem CID 160547846) has the molecular formula C42H36Cl4F6N2O4 and a molecular weight of 888.56 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate;4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Nametert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate;4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid
PubChem CID160547846
Molecular FormulaC42H36Cl4F6N2O4
Molecular Weight888.56 g/mol
Exact Mass886.13
IUPAC Nametert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate;4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=NC[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)O.Cc1cc(C2=NC[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C23H22Cl2F3NO2.C19H14Cl2F3NO2/c1-13-7-14(5-6-18(13)20(30)31-21(2,3)4)19-11-22(12-29-19,23(26,27)28)15-8-16(24)10-17(25)9-15;1-10-4-11(2-3-15(10)17(26)27)16-8-18(9-25-16,19(22,23)24)12-5-13(20)7-14(21)6-12/h5-10H,11-12H2,1-4H3;2-7H,8-9H2,1H3,(H,26,27)/t22-;18-/m00/s1
InChIKeyQXQYVBOQMXZJHW-XHBOBUFASA-N
XLogP12.64
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.56
LogP ≤ 512.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate;4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid with MolForge

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Related Compounds

4-[(R)-4-(3,5-dichloro-phenyl)-4-trifluoromethyl-4,5-dihydro-3H-pyrrol-2-yl]-2-methyl-benzoic acid tert-butyl ester
CID 54761740
4-[4-(3,5-dichloro-phenyl)-4-trifluoromethyl-4,5-dihydro-3H-pyrrol-2-yl]-2-methyl-benzoic acid
CID 67506789
Tert-butyl 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate
CID 71077708
4-[(R)-4-(3,5-Dichloro-phenyl)-4-trifluoromethyl-4,5-dihydro-3H-pyrrol-2-yl]-2-methyl-benzoic acid
CID 71077720
4-[3-[Chloro(difluoro)methyl]-3-(3,5-dichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid
CID 71271701
4-[3-[(Benzhydrylidene-amino)-tert-butoxycarbonyl-methyl]-3-(3,5-dichloro-phenyl)-4,4,4-trifluoro-butyryl]-2-methyl-benzoic acid tert-butyl ester
CID 86696002
Tert-butyl 5-(4-tert-butoxycarbonyl-3-methyl-phenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole-2-carboxylate
CID 86696003
tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-4-oxo-3-(trifluoromethyl)-2H-pyrrol-5-yl]-2-methylbenzoate
CID 89496778
tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-1-oxido-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]-2-methylbenzoate
CID 89496876
4-[(3S)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid
CID 89496887
methyl 4-[5-(3,5-dichlorophenyl)-2-[4-(3,5-dichlorophenyl)-5,5-difluoro-4-methoxyhexyl]-4-(1-hydroxyethyl)-5-(trifluoromethyl)-4H-1,2-oxazol-2-ium-3-yl]-2-methylbenzoate
CID 90684979
tert-butyl 4-[5-(3,5-dichlorophenyl)-4-nitroso-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 91502593

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate;4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid?
The IUPAC name of tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate;4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid (CID 160547846) is tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate;4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid.
What is the SMILES notation for tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate;4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid?
The canonical SMILES for tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate;4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid is Cc1cc(C2=NC[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)O.Cc1cc(C2=NC[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate;4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid?
The InChIKey is QXQYVBOQMXZJHW-XHBOBUFASA-N. The full InChI is InChI=1S/C23H22Cl2F3NO2.C19H14Cl2F3NO2/c1-13-7-14(5-6-18(13)20(30)31-21(2,3)4)19-11-22(12-29-19,23(26,27)28)15-8-16(24)10-17(25)9-15;1-10-4-11(2-3-15(10)17(26)27)16-8-18(9-25-16,19(22,23)24)12-5-13(20)7-14(21)6-12/h5-10H,11-12H2,1-4H3;2-7H,8-9H2,1H3,(H,26,27)/t22-;18-/m00/s1.
What are the key properties of tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate;4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid?
tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate;4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid has a molecular weight of 888.56 g/mol, XLogP of 12.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoate;4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid is sourced from PubChem (CID 160547846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).