tert-butyl (3R,4S)-3-methoxy-4-[[5-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidine-1-carboxylate

C16H23F3N4O4 — CID 86648477

IUPACtert-butyl (3R,4S)-3-methoxy-4-[[5-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NC(=O)c1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C16H23F3N4O4/c1-15(2,3)27-14(25)23-6-5-9(10(8-23)26-4)21-13(24)12-20-7-11(22-12)16(17,18)19/h7,9-10H,5-6,8H2,1-4H3,(H,20,22)(H,21,24)/t9-,10+/m0/s1
InChIKeyVILDSXAEJFCYQS-VHSXEESVSA-N
MW392.38 g/mol
LogP2.18
Rot. Bonds3

About tert-butyl (3R,4S)-3-methoxy-4-[[5-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-methoxy-4-[[5-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 86648477) has the molecular formula C16H23F3N4O4 and a molecular weight of 392.38 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-methoxy-4-[[5-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-methoxy-4-[[5-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidine-1-carboxylate
PubChem CID86648477
Molecular FormulaC16H23F3N4O4
Molecular Weight392.38 g/mol
Exact Mass392.17
IUPAC Nametert-butyl (3R,4S)-3-methoxy-4-[[5-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NC(=O)c1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C16H23F3N4O4/c1-15(2,3)27-14(25)23-6-5-9(10(8-23)26-4)21-13(24)12-20-7-11(22-12)16(17,18)19/h7,9-10H,5-6,8H2,1-4H3,(H,20,22)(H,21,24)/t9-,10+/m0/s1
InChIKeyVILDSXAEJFCYQS-VHSXEESVSA-N
XLogP2.18
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-methoxy-4-[[5-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-methoxy-4-[[5-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidine-1-carboxylate (CID 86648477) is tert-butyl (3R,4S)-3-methoxy-4-[[5-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-methoxy-4-[[5-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-methoxy-4-[[5-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidine-1-carboxylate is CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NC(=O)c1ncc(C(F)(F)F)[nH]1.
What is the InChIKey of tert-butyl (3R,4S)-3-methoxy-4-[[5-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is VILDSXAEJFCYQS-VHSXEESVSA-N. The full InChI is InChI=1S/C16H23F3N4O4/c1-15(2,3)27-14(25)23-6-5-9(10(8-23)26-4)21-13(24)12-20-7-11(22-12)16(17,18)19/h7,9-10H,5-6,8H2,1-4H3,(H,20,22)(H,21,24)/t9-,10+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-methoxy-4-[[5-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-methoxy-4-[[5-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 392.38 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-methoxy-4-[[5-(trifluoromethyl)-1H-imidazole-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 86648477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).