2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[(2R,3S,5R)-5-methyl-2-[(6-pyrimidin-2-yl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidin-3-yl]acetamide

C27H33F3N4O3 — CID 162782253

IUPAC2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[(2R,3S,5R)-5-methyl-2-[(6-pyrimidin-2-yl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidin-3-yl]acetamide
SMILESCOc1ccc(CN(C(=O)C(F)(F)F)[C@H]2C[C@@H](C)N[C@H]2COC2CCC3(c4ncccn4)CC3C2)cc1
InChIInChI=1S/C27H33F3N4O3/c1-17-12-23(34(25(35)27(28,29)30)15-18-4-6-20(36-2)7-5-18)22(33-17)16-37-21-8-9-26(14-19(26)13-21)24-31-10-3-11-32-24/h3-7,10-11,17,19,21-23,33H,8-9,12-16H2,1-2H3/t17-,19?,21?,22+,23+,26?/m1/s1
InChIKeyXSFXDJUEKNODKR-IBELZLNCSA-N
MW518.58 g/mol
LogP4.02
Rot. Bonds8

About 2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[(2R,3S,5R)-5-methyl-2-[(6-pyrimidin-2-yl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidin-3-yl]acetamide

2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[(2R,3S,5R)-5-methyl-2-[(6-pyrimidin-2-yl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidin-3-yl]acetamide (PubChem CID 162782253) has the molecular formula C27H33F3N4O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[(2R,3S,5R)-5-methyl-2-[(6-pyrimidin-2-yl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[(2R,3S,5R)-5-methyl-2-[(6-pyrimidin-2-yl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidin-3-yl]acetamide
PubChem CID162782253
Molecular FormulaC27H33F3N4O3
Molecular Weight518.58 g/mol
Exact Mass518.25
IUPAC Name2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[(2R,3S,5R)-5-methyl-2-[(6-pyrimidin-2-yl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidin-3-yl]acetamide
SMILESCOc1ccc(CN(C(=O)C(F)(F)F)[C@H]2C[C@@H](C)N[C@H]2COC2CCC3(c4ncccn4)CC3C2)cc1
InChIInChI=1S/C27H33F3N4O3/c1-17-12-23(34(25(35)27(28,29)30)15-18-4-6-20(36-2)7-5-18)22(33-17)16-37-21-8-9-26(14-19(26)13-21)24-31-10-3-11-32-24/h3-7,10-11,17,19,21-23,33H,8-9,12-16H2,1-2H3/t17-,19?,21?,22+,23+,26?/m1/s1
InChIKeyXSFXDJUEKNODKR-IBELZLNCSA-N
XLogP4.02
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[(2R,3S,5R)-5-methyl-2-[(6-pyrimidin-2-yl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidin-3-yl]acetamide with MolForge

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Related Compounds

potassium trifluoro-[(1S,4R,6S)-4-[[(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]-1-bicyclo[4.1.0]heptanyl]boranuide
CID 162782286
CID 170520168
CID 170520168
propan-2-yl (2R,3S,5S)-5-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 155054701
N-benzyl-2,2,2-trifluoro-N-[2-[[4-(2-methoxyphenyl)cyclohexyl]oxymethyl]piperidin-3-yl]acetamide
CID 177003811
benzyl (2S,3S,5R)-2-ethyl-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methylpyrrolidine-1-carboxylate
CID 174071919
propan-2-yl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 162782406
methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate
CID 162782381
3-amino-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 115426364
3-amino-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 39350832
N-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]acetamide
CID 23512961
methyl (2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162782498
1-amino-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 65466614

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[(2R,3S,5R)-5-methyl-2-[(6-pyrimidin-2-yl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[(2R,3S,5R)-5-methyl-2-[(6-pyrimidin-2-yl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidin-3-yl]acetamide (CID 162782253) is 2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[(2R,3S,5R)-5-methyl-2-[(6-pyrimidin-2-yl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[(2R,3S,5R)-5-methyl-2-[(6-pyrimidin-2-yl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[(2R,3S,5R)-5-methyl-2-[(6-pyrimidin-2-yl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidin-3-yl]acetamide is COc1ccc(CN(C(=O)C(F)(F)F)[C@H]2C[C@@H](C)N[C@H]2COC2CCC3(c4ncccn4)CC3C2)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[(2R,3S,5R)-5-methyl-2-[(6-pyrimidin-2-yl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidin-3-yl]acetamide?
The InChIKey is XSFXDJUEKNODKR-IBELZLNCSA-N. The full InChI is InChI=1S/C27H33F3N4O3/c1-17-12-23(34(25(35)27(28,29)30)15-18-4-6-20(36-2)7-5-18)22(33-17)16-37-21-8-9-26(14-19(26)13-21)24-31-10-3-11-32-24/h3-7,10-11,17,19,21-23,33H,8-9,12-16H2,1-2H3/t17-,19?,21?,22+,23+,26?/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[(2R,3S,5R)-5-methyl-2-[(6-pyrimidin-2-yl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidin-3-yl]acetamide?
2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[(2R,3S,5R)-5-methyl-2-[(6-pyrimidin-2-yl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidin-3-yl]acetamide has a molecular weight of 518.58 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[(2R,3S,5R)-5-methyl-2-[(6-pyrimidin-2-yl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 162782253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).