tert-butyl N-[1-[6-chloro-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate

C30H33ClF3N5O3 — CID 137379609

About tert-butyl N-[1-[6-chloro-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[6-chloro-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 137379609) has the molecular formula C30H33ClF3N5O3 and a molecular weight of 604.07 g/mol. Its IUPAC name is tert-butyl N-[1-[6-chloro-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[6-chloro-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate
• PubChem CID: 137379609
• Molecular Formula: C30H33ClF3N5O3
• Molecular Weight: 604.07 g/mol
• Exact Mass: 603.22
• IUPAC Name: tert-butyl N-[1-[6-chloro-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(Cl)nc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)c1
• InChI: InChI=1S/C30H33ClF3N5O3/c1-18-6-7-21(36-26(40)19-8-11-35-23(14-19)30(32,33)34)17-22(18)20-15-24(31)37-25(16-20)39-12-9-29(5,10-13-39)38-27(41)42-28(2,3)4/h6-8,11,14-17H,9-10,12-13H2,1-5H3,(H,36,40)(H,38,41)
• InChIKey: RHVOPAGYFJSHQV-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.07
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-chloro-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[6-chloro-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate (CID 137379609) is tert-butyl N-[1-[6-chloro-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[6-chloro-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[6-chloro-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(Cl)nc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)c1.

What is the InChIKey of tert-butyl N-[1-[6-chloro-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate?

The InChIKey is RHVOPAGYFJSHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N5O3/c1-18-6-7-21(36-26(40)19-8-11-35-23(14-19)30(32,33)34)17-22(18)20-15-24(31)37-25(16-20)39-12-9-29(5,10-13-39)38-27(41)42-28(2,3)4/h6-8,11,14-17H,9-10,12-13H2,1-5H3,(H,36,40)(H,38,41).

What are the key properties of tert-butyl N-[1-[6-chloro-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate?

tert-butyl N-[1-[6-chloro-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 604.07 g/mol, XLogP of 7.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[6-chloro-4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-2-pyridinyl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 137379609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).