tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate

C31H49F3N6O6 — CID 59625395

IUPACtert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CCC(F)(F)F)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H49F3N6O6/c1-29(2,3)27-36-18-23(24(37-27)35-10-8-14-44-7)26(42)40(11-9-31(32,33)34)22-17-21(25(41)38-12-15-45-16-13-38)19-39(20-22)28(43)46-30(4,5)6/h18,21-22H,8-17,19-20H2,1-7H3,(H,35,36,37)/t21-,22+/m1/s1
InChIKeyBFEUBVPUBXXHMQ-YADHBBJMSA-N
MW658.76 g/mol
LogP4.10
Rot. Bonds10

About tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate

tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (PubChem CID 59625395) has the molecular formula C31H49F3N6O6 and a molecular weight of 658.76 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
PubChem CID59625395
Molecular FormulaC31H49F3N6O6
Molecular Weight658.76 g/mol
Exact Mass658.37
IUPAC Nametert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
SMILESCOCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CCC(F)(F)F)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H49F3N6O6/c1-29(2,3)27-36-18-23(24(37-27)35-10-8-14-44-7)26(42)40(11-9-31(32,33)34)22-17-21(25(41)38-12-15-45-16-13-38)19-39(20-22)28(43)46-30(4,5)6/h18,21-22H,8-17,19-20H2,1-7H3,(H,35,36,37)/t21-,22+/m1/s1
InChIKeyBFEUBVPUBXXHMQ-YADHBBJMSA-N
XLogP4.10
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.76
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (CID 59625395) is tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CCC(F)(F)F)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?
The InChIKey is BFEUBVPUBXXHMQ-YADHBBJMSA-N. The full InChI is InChI=1S/C31H49F3N6O6/c1-29(2,3)27-36-18-23(24(37-27)35-10-8-14-44-7)26(42)40(11-9-31(32,33)34)22-17-21(25(41)38-12-15-45-16-13-38)19-39(20-22)28(43)46-30(4,5)6/h18,21-22H,8-17,19-20H2,1-7H3,(H,35,36,37)/t21-,22+/m1/s1.
What are the key properties of tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?
tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate has a molecular weight of 658.76 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(3,3,3-trifluoropropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 59625395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).