3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate

C41H32F6N4O4 — CID 167666924

IUPAC3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(-c2ccnc(N)c2)c1.Nc1cc(-c2cc(C(=O)O)ccc2Cc2ccc(C(F)(F)F)cc2)ccn1
InChIInChI=1S/C21H17F3N2O2.C20H15F3N2O2/c1-28-20(27)16-5-4-14(18(11-16)15-8-9-26-19(25)12-15)10-13-2-6-17(7-3-13)21(22,23)24;21-20(22,23)16-5-1-12(2-6-16)9-13-3-4-15(19(26)27)10-17(13)14-7-8-25-18(24)11-14/h2-9,11-12H,10H2,1H3,(H2,25,26);1-8,10-11H,9H2,(H2,24,25)(H,26,27)
InChIKeySTVFYLSLYCDASO-UHFFFAOYSA-N
MW758.72 g/mol
LogP9.37
Rot. Bonds8

About 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate

3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate (PubChem CID 167666924) has the molecular formula C41H32F6N4O4 and a molecular weight of 758.72 g/mol. Its IUPAC name is 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate.

Molecular Properties

Compound Name3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
PubChem CID167666924
Molecular FormulaC41H32F6N4O4
Molecular Weight758.72 g/mol
Exact Mass758.23
IUPAC Name3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(-c2ccnc(N)c2)c1.Nc1cc(-c2cc(C(=O)O)ccc2Cc2ccc(C(F)(F)F)cc2)ccn1
InChIInChI=1S/C21H17F3N2O2.C20H15F3N2O2/c1-28-20(27)16-5-4-14(18(11-16)15-8-9-26-19(25)12-15)10-13-2-6-17(7-3-13)21(22,23)24;21-20(22,23)16-5-1-12(2-6-16)9-13-3-4-15(19(26)27)10-17(13)14-7-8-25-18(24)11-14/h2-9,11-12H,10H2,1H3,(H2,25,26);1-8,10-11H,9H2,(H2,24,25)(H,26,27)
InChIKeySTVFYLSLYCDASO-UHFFFAOYSA-N
XLogP9.37
TPSA141.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.72
LogP ≤ 59.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate with MolForge

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Related Compounds

Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(piperidin-1-ylmethyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411135
Methyl 2-fluoro-6-[3-fluoro-4-[(pyridin-2-ylamino)methyl]phenyl]benzoate
CID 44411297
US10730850, Example 1.082
CID 146028297
Methyl 2-fluoro-6-[3-fluoro-4-[[[4-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411345
Ethyl 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]pyridin-4-yl]benzoate
CID 11533800
2-({[3,3'-Difluoro-2'-(methoxycarbonyl)biphenyl-4-yl]methyl}amino)-isonicotinic acid
CID 11703981
Ethyl 1-(benzylamino)isoquinoline-7-carboxylate;2,2,2-trifluoroacetic acid
CID 18468745
Methyl 3-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-4-methylbenzoate
CID 24775151
Ethyl 3-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-4-methylbenzoate
CID 24775714
3-[4-[6-(Cyclohexylmethylamino)pyridin-3-yl]-3-(trifluoromethyl)phenyl]benzoic acid
CID 44546808
4-[4-[[[5-[2-Fluoro-6-(trifluoromethyl)phenyl]pyridin-2-yl]amino]methyl]piperidine-1-carbonyl]benzoic acid
CID 44548685
4-[3-(Ethylcarbamoylamino)-5-fluoro-6-pyridin-3-ylisoquinolin-8-yl]benzoic acid
CID 53492349

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate?
The IUPAC name of 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate (CID 167666924) is 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate.
What is the SMILES notation for 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate?
The canonical SMILES for 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate is COC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(-c2ccnc(N)c2)c1.Nc1cc(-c2cc(C(=O)O)ccc2Cc2ccc(C(F)(F)F)cc2)ccn1.
What is the InChIKey of 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate?
The InChIKey is STVFYLSLYCDASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2.C20H15F3N2O2/c1-28-20(27)16-5-4-14(18(11-16)15-8-9-26-19(25)12-15)10-13-2-6-17(7-3-13)21(22,23)24;21-20(22,23)16-5-1-12(2-6-16)9-13-3-4-15(19(26)27)10-17(13)14-7-8-25-18(24)11-14/h2-9,11-12H,10H2,1H3,(H2,25,26);1-8,10-11H,9H2,(H2,24,25)(H,26,27).
What are the key properties of 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate?
3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate has a molecular weight of 758.72 g/mol, XLogP of 9.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(2-amino-4-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate is sourced from PubChem (CID 167666924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).