tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[2-[(2S,5R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidine;methane;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid

C80H100Cl3F9N12O13 — CID 164997392

About tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[2-[(2S,5R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidine;methane;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid

tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[2-[(2S,5R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidine;methane;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid (PubChem CID 164997392) has the molecular formula C80H100Cl3F9N12O13 and a molecular weight of 1715.09 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[2-[(2S,5R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidine;methane;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[2-[(2S,5R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidine;methane;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid
• PubChem CID: 164997392
• Molecular Formula: C80H100Cl3F9N12O13
• Molecular Weight: 1715.09 g/mol
• Exact Mass: 1712.65
• IUPAC Name: tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[2-[(2S,5R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidine;methane;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid
• SMILES: C.C.CC1CCC(c2ccc(C(F)(F)F)c(Cl)c2)NC1.Cc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc(C(F)(F)F)c(Cl)c2)cnc1NC(=O)OC(C)(C)C.Cc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc(C(F)(F)F)c(Cl)c2)cnc1NC(=O)OC(C)(C)C.Cc1cc(NC(=O)C(=O)O)cnc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/2C26H30ClF3N4O4.C13H15ClF3N.C13H17N3O5.2CH4/c2*1-14-6-9-20(16-7-8-18(19(27)11-16)26(28,29)30)34(13-14)23(36)22(35)32-17-10-15(2)21(31-12-17)33-24(37)38-25(3,4)5;1-8-2-5-12(18-7-8)9-3-4-10(11(14)6-9)13(15,16)17;1-7-5-8(15-10(17)11(18)19)6-14-9(7)16-12(20)21-13(2,3)4;;/h2*7-8,10-12,14,20H,6,9,13H2,1-5H3,(H,32,35)(H,31,33,37);3-4,6,8,12,18H,2,5,7H2,1H3;5-6H,1-4H3,(H,15,17)(H,18,19)(H,14,16,20);2*1H4/t14-,20+;;;;;/m1...../s1
• InChIKey: HTBGLLKPFCICBW-KDRCMHJASA-N
• XLogP: 20.15
• TPSA: 330.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1715.09
LogP ≤ 5	20.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[2-[(2S,5R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidine;methane;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid?

The IUPAC name of tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[2-[(2S,5R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidine;methane;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid (CID 164997392) is tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[2-[(2S,5R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidine;methane;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid.

What is the SMILES notation for tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[2-[(2S,5R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidine;methane;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid?

The canonical SMILES for tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[2-[(2S,5R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidine;methane;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid is C.C.CC1CCC(c2ccc(C(F)(F)F)c(Cl)c2)NC1.Cc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc(C(F)(F)F)c(Cl)c2)cnc1NC(=O)OC(C)(C)C.Cc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc(C(F)(F)F)c(Cl)c2)cnc1NC(=O)OC(C)(C)C.Cc1cc(NC(=O)C(=O)O)cnc1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[2-[(2S,5R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidine;methane;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid?

The InChIKey is HTBGLLKPFCICBW-KDRCMHJASA-N. The full InChI is InChI=1S/2C26H30ClF3N4O4.C13H15ClF3N.C13H17N3O5.2CH4/c2*1-14-6-9-20(16-7-8-18(19(27)11-16)26(28,29)30)34(13-14)23(36)22(35)32-17-10-15(2)21(31-12-17)33-24(37)38-25(3,4)5;1-8-2-5-12(18-7-8)9-3-4-10(11(14)6-9)13(15,16)17;1-7-5-8(15-10(17)11(18)19)6-14-9(7)16-12(20)21-13(2,3)4;;/h2*7-8,10-12,14,20H,6,9,13H2,1-5H3,(H,32,35)(H,31,33,37);3-4,6,8,12,18H,2,5,7H2,1H3;5-6H,1-4H3,(H,15,17)(H,18,19)(H,14,16,20);2*1H4/t14-,20+;;;;;/m1...../s1.

What are the key properties of tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[2-[(2S,5R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidine;methane;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid?

tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[2-[(2S,5R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidine;methane;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid has a molecular weight of 1715.09 g/mol, XLogP of 20.15, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[2-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;tert-butyl N-[5-[[2-[(2S,5R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate;2-[3-chloro-4-(trifluoromethyl)phenyl]-5-methylpiperidine;methane;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 164997392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).