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Tert-butyl N-[5-[[2-[(2R,5S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate

C26H30ClF3N4O4 — CID 164751030

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[5-[[2-[(2R,5S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2cc(Cl)cc(C(F)(F)F)c2)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H30ClF3N4O4/c1-14-6-7-20(16-9-17(26(28,29)30)11-18(27)10-16)34(13-14)23(36)22(35)32-19-8-15(2)21(31-12-19)33-24(37)38-25(3,4)5/h8-12,14,20H,6-7,13H2,1-5H3,(H,32,35)(H,31,33,37)/t14-,20+/m0/s1
InChIKeyLOCGUTUUCRISDS-VBKZILBWSA-N
MW555.00 g/mol
LogP6.35
Rot. Bonds3

About Tert-butyl N-[5-[[2-[(2R,5S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate

Tert-butyl N-[5-[[2-[(2R,5S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate (PubChem CID 164751030) has the molecular formula C26H30ClF3N4O4 and a molecular weight of 555.00 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-[(2R,5S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[5-[[2-[(2R,5S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
PubChem CID164751030
Molecular FormulaC26H30ClF3N4O4
Molecular Weight555.00 g/mol
Exact Mass554.19
IUPAC Nametert-butyl N-[5-[[2-[(2R,5S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2cc(Cl)cc(C(F)(F)F)c2)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H30ClF3N4O4/c1-14-6-7-20(16-9-17(26(28,29)30)11-18(27)10-16)34(13-14)23(36)22(35)32-19-8-15(2)21(31-12-19)33-24(37)38-25(3,4)5/h8-12,14,20H,6-7,13H2,1-5H3,(H,32,35)(H,31,33,37)/t14-,20+/m0/s1
InChIKeyLOCGUTUUCRISDS-VBKZILBWSA-N
XLogP6.35
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.00
LogP ≤ 56.35
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-[3-chloro-5-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?
The IUPAC name of Tert-butyl N-[5-[[2-[(2R,5S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate (CID 164751030) is tert-butyl N-[5-[[2-[(2R,5S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate.
What is the SMILES notation for Tert-butyl N-[5-[[2-[(2R,5S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?
The canonical SMILES for Tert-butyl N-[5-[[2-[(2R,5S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2cc(Cl)cc(C(F)(F)F)c2)cnc1NC(=O)OC(C)(C)C.
What is the InChIKey of Tert-butyl N-[5-[[2-[(2R,5S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?
The InChIKey is LOCGUTUUCRISDS-VBKZILBWSA-N. The full InChI is InChI=1S/C26H30ClF3N4O4/c1-14-6-7-20(16-9-17(26(28,29)30)11-18(27)10-16)34(13-14)23(36)22(35)32-19-8-15(2)21(31-12-19)33-24(37)38-25(3,4)5/h8-12,14,20H,6-7,13H2,1-5H3,(H,32,35)(H,31,33,37)/t14-,20+/m0/s1.
What are the key properties of Tert-butyl N-[5-[[2-[(2R,5S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?
Tert-butyl N-[5-[[2-[(2R,5S)-2-[3-chloro-5-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate has a molecular weight of 555.00 g/mol, XLogP of 6.35, 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-[3-chloro-5-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate is sourced from PubChem (CID 164751030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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