tert-butyl N-[5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate

C25H28F4N4O4 — CID 164751010

IUPACtert-butyl N-[5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate
SMILESC[C@H]1CC[C@H](c2ccc(F)cc2)N(C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C(F)(F)F)c2)C1
InChIInChI=1S/C25H28F4N4O4/c1-14-5-10-19(15-6-8-16(26)9-7-15)33(13-14)22(35)21(34)31-17-11-18(25(27,28)29)20(30-12-17)32-23(36)37-24(2,3)4/h6-9,11-12,14,19H,5,10,13H2,1-4H3,(H,31,34)(H,30,32,36)/t14-,19+/m0/s1
InChIKeyZXBYTWSPUVMVBK-IFXJQAMLSA-N
MW524.52 g/mol
LogP5.52
Rot. Bonds3

About tert-butyl N-[5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate

tert-butyl N-[5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate (PubChem CID 164751010) has the molecular formula C25H28F4N4O4 and a molecular weight of 524.52 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate
PubChem CID164751010
Molecular FormulaC25H28F4N4O4
Molecular Weight524.52 g/mol
Exact Mass524.20
IUPAC Nametert-butyl N-[5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate
SMILESC[C@H]1CC[C@H](c2ccc(F)cc2)N(C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C(F)(F)F)c2)C1
InChIInChI=1S/C25H28F4N4O4/c1-14-5-10-19(15-6-8-16(26)9-7-15)33(13-14)22(35)21(34)31-17-11-18(25(27,28)29)20(30-12-17)32-23(36)37-24(2,3)4/h6-9,11-12,14,19H,5,10,13H2,1-4H3,(H,31,34)(H,30,32,36)/t14-,19+/m0/s1
InChIKeyZXBYTWSPUVMVBK-IFXJQAMLSA-N
XLogP5.52
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate (CID 164751010) is tert-butyl N-[5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate is C[C@H]1CC[C@H](c2ccc(F)cc2)N(C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl N-[5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate?
The InChIKey is ZXBYTWSPUVMVBK-IFXJQAMLSA-N. The full InChI is InChI=1S/C25H28F4N4O4/c1-14-5-10-19(15-6-8-16(26)9-7-15)33(13-14)22(35)21(34)31-17-11-18(25(27,28)29)20(30-12-17)32-23(36)37-24(2,3)4/h6-9,11-12,14,19H,5,10,13H2,1-4H3,(H,31,34)(H,30,32,36)/t14-,19+/m0/s1.
What are the key properties of tert-butyl N-[5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate?
tert-butyl N-[5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate has a molecular weight of 524.52 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[2-[(2R,5S)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-(trifluoromethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 164751010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).