4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid

C44H50F6N8O6 — CID 159917300

IUPAC4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
SMILESCC(C)NC(=O)[C@@H]1CCC[C@@H]1Cc1nc(Nc2ccc(C(=O)O)cc2)ncc1C(F)(F)F.CC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)O)cc2)ncc1C(F)(F)F
InChIInChI=1S/2C22H25F3N4O3/c2*1-12(2)27-19(30)16-5-3-4-14(16)10-18-17(22(23,24)25)11-26-21(29-18)28-15-8-6-13(7-9-15)20(31)32/h2*6-9,11-12,14,16H,3-5,10H2,1-2H3,(H,27,30)(H,31,32)(H,26,28,29)/t2*14-,16-/m10/s1
InChIKeyNXYFJGRHKNBYTR-JGNHMCFISA-N
MW900.92 g/mol
LogP8.84
Rot. Bonds14

About 4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid

4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 159917300) has the molecular formula C44H50F6N8O6 and a molecular weight of 900.92 g/mol. Its IUPAC name is 4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
PubChem CID159917300
Molecular FormulaC44H50F6N8O6
Molecular Weight900.92 g/mol
Exact Mass900.38
IUPAC Name4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
SMILESCC(C)NC(=O)[C@@H]1CCC[C@@H]1Cc1nc(Nc2ccc(C(=O)O)cc2)ncc1C(F)(F)F.CC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)O)cc2)ncc1C(F)(F)F
InChIInChI=1S/2C22H25F3N4O3/c2*1-12(2)27-19(30)16-5-3-4-14(16)10-18-17(22(23,24)25)11-26-21(29-18)28-15-8-6-13(7-9-15)20(31)32/h2*6-9,11-12,14,16H,3-5,10H2,1-2H3,(H,27,30)(H,31,32)(H,26,28,29)/t2*14-,16-/m10/s1
InChIKeyNXYFJGRHKNBYTR-JGNHMCFISA-N
XLogP8.84
TPSA208.42 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.92
LogP ≤ 58.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid with MolForge

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Related Compounds

4-[(4-Anilino-5-pyridin-4-ylpyrimidin-2-yl)amino]benzoic acid
CID 44448395
4-[4-[5-[3-[[(2-Aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoic acid;dihydrochloride
CID 137651583
4-(1-Pyrimidin-2-ylpiperidin-4-ylamino)benzoic acid
CID 10661796
3-[2-[[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]amino]pyrimidin-4-yl]benzoic acid
CID 44453933
2-(2-{[2-(Isobutyrylamino)ethyl]amino}pyrimidin-4-yl)isonicotinic acid
CID 70788863
3-Amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoic acid
CID 73346009
4-[[2-Propan-2-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoic acid
CID 58972602
CID 155517892
CID 155517892
CID 155567005
CID 155567005
4-[[5-Fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 10253525
3-Fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoic acid
CID 12042817
4-[2-(Pyrimidin-2-ylamino)piperidin-1-yl]-2-(trifluoromethyl)benzoic acid
CID 17831914

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid (CID 159917300) is 4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid is CC(C)NC(=O)[C@@H]1CCC[C@@H]1Cc1nc(Nc2ccc(C(=O)O)cc2)ncc1C(F)(F)F.CC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)O)cc2)ncc1C(F)(F)F.
What is the InChIKey of 4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is NXYFJGRHKNBYTR-JGNHMCFISA-N. The full InChI is InChI=1S/2C22H25F3N4O3/c2*1-12(2)27-19(30)16-5-3-4-14(16)10-18-17(22(23,24)25)11-26-21(29-18)28-15-8-6-13(7-9-15)20(31)32/h2*6-9,11-12,14,16H,3-5,10H2,1-2H3,(H,27,30)(H,31,32)(H,26,28,29)/t2*14-,16-/m10/s1.
What are the key properties of 4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid?
4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 900.92 g/mol, XLogP of 8.84, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1R,2R)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid;4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 159917300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).