tert-butyl N-[[(3R)-3-fluoro-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate

C24H26F5N3O5 — CID 163381511

IUPACtert-butyl N-[[(3R)-3-fluoro-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@]1(F)CCCN(c2c([N+](=O)[O-])ccc(Oc3ccccc3F)c2C(F)(F)F)C1
InChIInChI=1S/C24H26F5N3O5/c1-22(2,3)37-21(33)30-13-23(26)11-6-12-31(14-23)20-16(32(34)35)9-10-18(19(20)24(27,28)29)36-17-8-5-4-7-15(17)25/h4-5,7-10H,6,11-14H2,1-3H3,(H,30,33)/t23-/m1/s1
InChIKeyNRYSORXDELJTMP-HSZRJFAPSA-N
MW531.48 g/mol
LogP6.38
Rot. Bonds6

About tert-butyl N-[[(3R)-3-fluoro-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate

tert-butyl N-[[(3R)-3-fluoro-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate (PubChem CID 163381511) has the molecular formula C24H26F5N3O5 and a molecular weight of 531.48 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-3-fluoro-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-3-fluoro-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
PubChem CID163381511
Molecular FormulaC24H26F5N3O5
Molecular Weight531.48 g/mol
Exact Mass531.18
IUPAC Nametert-butyl N-[[(3R)-3-fluoro-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@]1(F)CCCN(c2c([N+](=O)[O-])ccc(Oc3ccccc3F)c2C(F)(F)F)C1
InChIInChI=1S/C24H26F5N3O5/c1-22(2,3)37-21(33)30-13-23(26)11-6-12-31(14-23)20-16(32(34)35)9-10-18(19(20)24(27,28)29)36-17-8-5-4-7-15(17)25/h4-5,7-10H,6,11-14H2,1-3H3,(H,30,33)/t23-/m1/s1
InChIKeyNRYSORXDELJTMP-HSZRJFAPSA-N
XLogP6.38
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-3-fluoro-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R)-3-fluoro-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate (CID 163381511) is tert-butyl N-[[(3R)-3-fluoro-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-3-fluoro-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R)-3-fluoro-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@]1(F)CCCN(c2c([N+](=O)[O-])ccc(Oc3ccccc3F)c2C(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[[(3R)-3-fluoro-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is NRYSORXDELJTMP-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H26F5N3O5/c1-22(2,3)37-21(33)30-13-23(26)11-6-12-31(14-23)20-16(32(34)35)9-10-18(19(20)24(27,28)29)36-17-8-5-4-7-15(17)25/h4-5,7-10H,6,11-14H2,1-3H3,(H,30,33)/t23-/m1/s1.
What are the key properties of tert-butyl N-[[(3R)-3-fluoro-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3R)-3-fluoro-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 531.48 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R)-3-fluoro-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 163381511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).