tert-butyl 4-[[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]amino]piperidine-1-carboxylate

C28H34F7N3O3 — CID 22960797

IUPACtert-butyl 4-[[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCC(N)(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H34F7N3O3/c1-25(2,3)41-24(39)38-10-8-23(9-11-38)37-16-26(36,19-4-6-22(29)7-5-19)17-40-15-18-12-20(27(30,31)32)14-21(13-18)28(33,34)35/h4-7,12-14,23,37H,8-11,15-17,36H2,1-3H3
InChIKeyRVYWZWOEZSVGAL-UHFFFAOYSA-N
MW593.58 g/mol
LogP6.22
Rot. Bonds8

About tert-butyl 4-[[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]amino]piperidine-1-carboxylate (PubChem CID 22960797) has the molecular formula C28H34F7N3O3 and a molecular weight of 593.58 g/mol. Its IUPAC name is tert-butyl 4-[[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]amino]piperidine-1-carboxylate
PubChem CID22960797
Molecular FormulaC28H34F7N3O3
Molecular Weight593.58 g/mol
Exact Mass593.25
IUPAC Nametert-butyl 4-[[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCC(N)(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H34F7N3O3/c1-25(2,3)41-24(39)38-10-8-23(9-11-38)37-16-26(36,19-4-6-22(29)7-5-19)17-40-15-18-12-20(27(30,31)32)14-21(13-18)28(33,34)35/h4-7,12-14,23,37H,8-11,15-17,36H2,1-3H3
InChIKeyRVYWZWOEZSVGAL-UHFFFAOYSA-N
XLogP6.22
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.58
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

1-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)urea
CID 10128131
N-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)propionamide
CID 10152358
4-((3,5-Bis(trifluoromethyl)benzyloxy)methyl)-4-(4-fluorophenyl)-1-(piperidin-4-yl)imidazolidin-2-one
CID 10231172
N-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)acetamide
CID 10288987
N-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)cyclopropanecarboxamide
CID 10289302
1-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)imidazolidin-2-one
CID 10311496
4-((3,5-Bis(trifluoromethyl)benzyloxy)methyl)-4-(4-fluorophenyl)-1-(1-methylpiperidin-4-yl)imidazolidin-2-one
CID 22960738
1-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)pyrrolidin-2-one
CID 52943331
N-((3R,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)acetamide
CID 52943450
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-(2-methylphenyl)ethyl]piperazine
CID 44358516
(R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-1-ethyl-4-(4-fluorophenyl)imidazolidin-2-one
CID 44408107
4-((3,5-bis(trifluoromethyl)benzyloxy)methyl)-4-(4-fluorophenyl)-1-(tetrahydro-2H-pyran-4-yl)imidazolidin-2-one
CID 10229773

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]amino]piperidine-1-carboxylate (CID 22960797) is tert-butyl 4-[[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCC(N)(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]amino]piperidine-1-carboxylate?
The InChIKey is RVYWZWOEZSVGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F7N3O3/c1-25(2,3)41-24(39)38-10-8-23(9-11-38)37-16-26(36,19-4-6-22(29)7-5-19)17-40-15-18-12-20(27(30,31)32)14-21(13-18)28(33,34)35/h4-7,12-14,23,37H,8-11,15-17,36H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]amino]piperidine-1-carboxylate has a molecular weight of 593.58 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 22960797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).