benzyl 4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate

C29H31F3N4O3 — CID 58464631

IUPACbenzyl 4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)OCc3ccccc3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C29H31F3N4O3/c1-18(2)34-26(37)23-10-6-9-21(23)15-25-24(29(30,31)32)16-33-28(36-25)35-22-13-11-20(12-14-22)27(38)39-17-19-7-4-3-5-8-19/h3-5,7-8,11-14,16,18,21,23H,6,9-10,15,17H2,1-2H3,(H,34,37)(H,33,35,36)/t21-,23-/m0/s1
InChIKeyBKYWOSAHZFFMHU-GMAHTHKFSA-N
MW540.59 g/mol
LogP6.08
Rot. Bonds9

About benzyl 4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate

benzyl 4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 58464631) has the molecular formula C29H31F3N4O3 and a molecular weight of 540.59 g/mol. Its IUPAC name is benzyl 4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namebenzyl 4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate
PubChem CID58464631
Molecular FormulaC29H31F3N4O3
Molecular Weight540.59 g/mol
Exact Mass540.23
IUPAC Namebenzyl 4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)OCc3ccccc3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C29H31F3N4O3/c1-18(2)34-26(37)23-10-6-9-21(23)15-25-24(29(30,31)32)16-33-28(36-25)35-22-13-11-20(12-14-22)27(38)39-17-19-7-4-3-5-8-19/h3-5,7-8,11-14,16,18,21,23H,6,9-10,15,17H2,1-2H3,(H,34,37)(H,33,35,36)/t21-,23-/m0/s1
InChIKeyBKYWOSAHZFFMHU-GMAHTHKFSA-N
XLogP6.08
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-(3-(2-aminoquinazolin-6-yl)-4-methyl-2-oxopyridin-1(2H)-yl)benzoate
CID 24879244
4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
CID 72724988
N-cyclohexyl-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724989
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-propan-2-ylpyrimidine-5-carboxamide
CID 142587251
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-propylpyrimidine-5-carboxamide
CID 142587263
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxamide
CID 142587270
US10450297, Example 40
CID 57584487
2-(2-(2-((4-(Morpholin-2-yl)phenyl)-amino)-5-(trifluoromethyl)pyrimidin-4-yl-ethyl)phenyl)acetamide
CID 60164700
Methyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate
CID 44525970
Methyl 9-[3-(pyrimidin-2-ylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57400726
4-[[4-(2-Fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 72200537
4-[[4-[2-(Trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate
CID 72200675

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of benzyl 4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate (CID 58464631) is benzyl 4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for benzyl 4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for benzyl 4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate is CC(C)NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)OCc3ccccc3)cc2)ncc1C(F)(F)F.
What is the InChIKey of benzyl 4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is BKYWOSAHZFFMHU-GMAHTHKFSA-N. The full InChI is InChI=1S/C29H31F3N4O3/c1-18(2)34-26(37)23-10-6-9-21(23)15-25-24(29(30,31)32)16-33-28(36-25)35-22-13-11-20(12-14-22)27(38)39-17-19-7-4-3-5-8-19/h3-5,7-8,11-14,16,18,21,23H,6,9-10,15,17H2,1-2H3,(H,34,37)(H,33,35,36)/t21-,23-/m0/s1.
What are the key properties of benzyl 4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate?
benzyl 4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 540.59 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 58464631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).