6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate

C41H26F24N4O4 — CID 157496297

IUPAC6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C(F)(F)F.O=C(O)c1cnc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C21H14F12N2O2.C20H12F12N2O2/c1-37-16(36)13-8-34-15(7-14(13)20(28,29)30)35-3-2-17(9-35,21(31,32)33)10-4-11(18(22,23)24)6-12(5-10)19(25,26)27;21-17(22,23)10-3-9(4-11(5-10)18(24,25)26)16(20(30,31)32)1-2-34(8-16)14-6-13(19(27,28)29)12(7-33-14)15(35)36/h4-8H,2-3,9H2,1H3;3-7H,1-2,8H2,(H,35,36)
InChIKeyBXWHTTCECJSEDI-UHFFFAOYSA-N
MW1094.63 g/mol
LogP13.18
Rot. Bonds6

About 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate

6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 157496297) has the molecular formula C41H26F24N4O4 and a molecular weight of 1094.63 g/mol. Its IUPAC name is 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID157496297
Molecular FormulaC41H26F24N4O4
Molecular Weight1094.63 g/mol
Exact Mass1094.16
IUPAC Name6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C(F)(F)F.O=C(O)c1cnc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C21H14F12N2O2.C20H12F12N2O2/c1-37-16(36)13-8-34-15(7-14(13)20(28,29)30)35-3-2-17(9-35,21(31,32)33)10-4-11(18(22,23)24)6-12(5-10)19(25,26)27;21-17(22,23)10-3-9(4-11(5-10)18(24,25)26)16(20(30,31)32)1-2-34(8-16)14-6-13(19(27,28)29)12(7-33-14)15(35)36/h4-8H,2-3,9H2,1H3;3-7H,1-2,8H2,(H,35,36)
InChIKeyBXWHTTCECJSEDI-UHFFFAOYSA-N
XLogP13.18
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.63
LogP ≤ 513.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate with MolForge

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Related Compounds

FG 5893
CID 127728
Methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride
CID 70191825
Methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride
CID 70229210
Methyl 2-{4-(hydroxymethyl)-4-[3-(trifluoromethyl)benzyl]piperidin-1-yl}nicotinate
CID 56744216
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylic Acid
CID 9803858
Ethyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate
CID 9847970
3-Methylbutyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate
CID 22923296
1-Methylethyl-2-(4-{[2'-(trifluoromethyl)-3-biphenylyl]methyl}-1-piperazinyl)-3-pyridine carboxylate
CID 67322866
4-Propan-2-yl-2-[4-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67322870
6-[4-[3-(Trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxylic acid
CID 68590238
6-[4-Hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxylic acid
CID 68591183
Propan-2-yl 2-[4-[[3-phenyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 71223846

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate (CID 157496297) is 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cnc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C(F)(F)F.O=C(O)c1cnc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C(F)(F)F.
What is the InChIKey of 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is BXWHTTCECJSEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F12N2O2.C20H12F12N2O2/c1-37-16(36)13-8-34-15(7-14(13)20(28,29)30)35-3-2-17(9-35,21(31,32)33)10-4-11(18(22,23)24)6-12(5-10)19(25,26)27;21-17(22,23)10-3-9(4-11(5-10)18(24,25)26)16(20(30,31)32)1-2-34(8-16)14-6-13(19(27,28)29)12(7-33-14)15(35)36/h4-8H,2-3,9H2,1H3;3-7H,1-2,8H2,(H,35,36).
What are the key properties of 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 1094.63 g/mol, XLogP of 13.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 157496297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).