tert-butyl (3R,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate

C27H34F3N3O5 — CID 146401909

IUPACtert-butyl (3R,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)C(C)(C)COc2ncccc2OC(F)(F)F)[C@H](c2ccccc2)C1
InChIInChI=1S/C27H34F3N3O5/c1-25(2,3)38-24(35)33-15-13-20(19(16-33)18-10-7-6-8-11-18)32-23(34)26(4,5)17-36-22-21(12-9-14-31-22)37-27(28,29)30/h6-12,14,19-20H,13,15-17H2,1-5H3,(H,32,34)/t19-,20-/m0/s1
InChIKeyMXSTWPKGQRPPKI-PMACEKPBSA-N
MW537.58 g/mol
LogP5.29
Rot. Bonds7

About tert-butyl (3R,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate

tert-butyl (3R,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate (PubChem CID 146401909) has the molecular formula C27H34F3N3O5 and a molecular weight of 537.58 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate
PubChem CID146401909
Molecular FormulaC27H34F3N3O5
Molecular Weight537.58 g/mol
Exact Mass537.25
IUPAC Nametert-butyl (3R,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)C(C)(C)COc2ncccc2OC(F)(F)F)[C@H](c2ccccc2)C1
InChIInChI=1S/C27H34F3N3O5/c1-25(2,3)38-24(35)33-15-13-20(19(16-33)18-10-7-6-8-11-18)32-23(34)26(4,5)17-36-22-21(12-9-14-31-22)37-27(28,29)30/h6-12,14,19-20H,13,15-17H2,1-5H3,(H,32,34)/t19-,20-/m0/s1
InChIKeyMXSTWPKGQRPPKI-PMACEKPBSA-N
XLogP5.29
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate;2,2-dimethyl-N-[(3R,4R)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 160522001
N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide;N-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide
CID 158384468
N-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide;N-[(3S,4R)-1,3-dimethylpiperidin-4-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide
CID 158384467
tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 134278871
N-[(3R,4S)-3-ethyl-1-methylpiperidin-4-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide
CID 146402203
2,2-dimethyl-N-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 146402091
tert-butyl (2S,4R)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-2-methylpiperidine-1-carboxylate
CID 146402244
N-[(3S,4R)-1,4-dimethylpyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide;N-[(3R,4S)-1,4-dimethylpyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide
CID 159572753
tert-butyl 4-[[3-(2-chlorophenoxy)-2,2-dimethylpropanoyl]amino]-3-fluoropiperidine-1-carboxylate
CID 175540045
N-[(3S,4S)-1,3-dimethylpiperidin-4-yl]-2,2-difluoro-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide
CID 146402133
N-(1,3-dimethylpiperidin-4-yl)-2,2-difluoro-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanamide
CID 146402139
tert-butyl (3S,4R)-3-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-4-methylpyrrolidine-1-carboxylate
CID 146402323

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate (CID 146401909) is tert-butyl (3R,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](NC(=O)C(C)(C)COc2ncccc2OC(F)(F)F)[C@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl (3R,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate?
The InChIKey is MXSTWPKGQRPPKI-PMACEKPBSA-N. The full InChI is InChI=1S/C27H34F3N3O5/c1-25(2,3)38-24(35)33-15-13-20(19(16-33)18-10-7-6-8-11-18)32-23(34)26(4,5)17-36-22-21(12-9-14-31-22)37-27(28,29)30/h6-12,14,19-20H,13,15-17H2,1-5H3,(H,32,34)/t19-,20-/m0/s1.
What are the key properties of tert-butyl (3R,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate?
tert-butyl (3R,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate has a molecular weight of 537.58 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 146401909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).