propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate

C27H33F6N5O3 — CID 42633162

IUPACpropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CN1C(=O)OC(C)C
InChIInChI=1S/C27H33F6N5O3/c1-4-21-12-22(16-38(21)25(39)41-17(2)3)37(24-34-13-23(14-35-24)36-5-7-40-8-6-36)15-18-9-19(26(28,29)30)11-20(10-18)27(31,32)33/h9-11,13-14,17,21-22H,4-8,12,15-16H2,1-3H3/t21-,22+/m1/s1
InChIKeyQDKFJTYOSLMSNB-YADHBBJMSA-N
MW589.58 g/mol
LogP5.76
Rot. Bonds7

About propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate

propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate (PubChem CID 42633162) has the molecular formula C27H33F6N5O3 and a molecular weight of 589.58 g/mol. Its IUPAC name is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate
PubChem CID42633162
Molecular FormulaC27H33F6N5O3
Molecular Weight589.58 g/mol
Exact Mass589.25
IUPAC Namepropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CN1C(=O)OC(C)C
InChIInChI=1S/C27H33F6N5O3/c1-4-21-12-22(16-38(21)25(39)41-17(2)3)37(24-34-13-23(14-35-24)36-5-7-40-8-6-36)15-18-9-19(26(28,29)30)11-20(10-18)27(31,32)33/h9-11,13-14,17,21-22H,4-8,12,15-16H2,1-3H3/t21-,22+/m1/s1
InChIKeyQDKFJTYOSLMSNB-YADHBBJMSA-N
XLogP5.76
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.58
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 42632979
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CID 89489721
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate (CID 42633162) is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)CN1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate?
The InChIKey is QDKFJTYOSLMSNB-YADHBBJMSA-N. The full InChI is InChI=1S/C27H33F6N5O3/c1-4-21-12-22(16-38(21)25(39)41-17(2)3)37(24-34-13-23(14-35-24)36-5-7-40-8-6-36)15-18-9-19(26(28,29)30)11-20(10-18)27(31,32)33/h9-11,13-14,17,21-22H,4-8,12,15-16H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate?
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate has a molecular weight of 589.58 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 42633162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).