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

C31H42F3N5O6 — CID 155054701

IUPACpropan-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
SMILESCOCC[C@@H]1C[C@H](N(Cc2ccc(OC)cc2)C(=O)C(F)(F)F)[C@H](COC2CCN(c3ncccn3)CC2)N1C(=O)OC(C)C
InChIInChI=1S/C31H42F3N5O6/c1-21(2)45-30(41)39-23(12-17-42-3)18-26(38(28(40)31(32,33)34)19-22-6-8-24(43-4)9-7-22)27(39)20-44-25-10-15-37(16-11-25)29-35-13-5-14-36-29/h5-9,13-14,21,23,25-27H,10-12,15-20H2,1-4H3/t23-,26+,27+/m1/s1
InChIKeyNQPIKRBCUAKFFF-NPAAKHOSSA-N
MW637.70 g/mol
LogP4.45
Rot. Bonds12

About 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

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 (PubChem CID 155054701) has the molecular formula C31H42F3N5O6 and a molecular weight of 637.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID155054701
Molecular FormulaC31H42F3N5O6
Molecular Weight637.70 g/mol
Exact Mass637.31
IUPAC Namepropan-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
SMILESCOCC[C@@H]1C[C@H](N(Cc2ccc(OC)cc2)C(=O)C(F)(F)F)[C@H](COC2CCN(c3ncccn3)CC2)N1C(=O)OC(C)C
InChIInChI=1S/C31H42F3N5O6/c1-21(2)45-30(41)39-23(12-17-42-3)18-26(38(28(40)31(32,33)34)19-22-6-8-24(43-4)9-7-22)27(39)20-44-25-10-15-37(16-11-25)29-35-13-5-14-36-29/h5-9,13-14,21,23,25-27H,10-12,15-20H2,1-4H3/t23-,26+,27+/m1/s1
InChIKeyNQPIKRBCUAKFFF-NPAAKHOSSA-N
XLogP4.45
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.70
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

propan-2-yl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 162782406
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
benzyl (2S,3S,5R)-2-ethyl-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methylpyrrolidine-1-carboxylate
CID 174071919
N-(3-methoxypropyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 651470
[1-(dibenzylamino)-1-oxopropan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701319
N-[2-(4-methoxyphenoxy)ethyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109030502
propan-2-yl 2-[(3R)-3-[ethyl-[[4-(4-methoxyphenyl)phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate
CID 67323054
N-[(4-methoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3221424
N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 133341503
(3S)-N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 52508766
2-[4-[4-[4-(methoxymethyl)phenyl]phenoxy]piperidin-1-yl]pyrimidine
CID 24732938

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC[C@@H]1C[C@H](N(Cc2ccc(OC)cc2)C(=O)C(F)(F)F)[C@H](COC2CCN(c3ncccn3)CC2)N1C(=O)OC(C)C.
What is the InChIKey of 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?
The InChIKey is NQPIKRBCUAKFFF-NPAAKHOSSA-N. The full InChI is InChI=1S/C31H42F3N5O6/c1-21(2)45-30(41)39-23(12-17-42-3)18-26(38(28(40)31(32,33)34)19-22-6-8-24(43-4)9-7-22)27(39)20-44-25-10-15-37(16-11-25)29-35-13-5-14-36-29/h5-9,13-14,21,23,25-27H,10-12,15-20H2,1-4H3/t23-,26+,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 637.70 g/mol, XLogP of 4.45, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155054701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).