tert-butyl N-[(3S,5S)-1-[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate

C20H24ClF4N5O2 — CID 172626995

About tert-butyl N-[(3S,5S)-1-[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate

tert-butyl N-[(3S,5S)-1-[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate (PubChem CID 172626995) has the molecular formula C20H24ClF4N5O2 and a molecular weight of 477.89 g/mol. Its IUPAC name is tert-butyl N-[(3S,5S)-1-[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,5S)-1-[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate
• PubChem CID: 172626995
• Molecular Formula: C20H24ClF4N5O2
• Molecular Weight: 477.89 g/mol
• Exact Mass: 477.16
• IUPAC Name: tert-butyl N-[(3S,5S)-1-[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1C[C@H](F)CN(c2cc(Cl)ncc2-c2cnn(CC(F)(F)F)c2)C1
• InChI: InChI=1S/C20H24ClF4N5O2/c1-19(2,3)32-18(31)28-14-4-13(22)9-29(10-14)16-5-17(21)26-7-15(16)12-6-27-30(8-12)11-20(23,24)25/h5-8,13-14H,4,9-11H2,1-3H3,(H,28,31)/t13-,14-/m0/s1
• InChIKey: UWPDIRKLFLDCDQ-KBPBESRZSA-N
• XLogP: 4.60
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.89
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
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-[(3S,5S)-1-[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,5S)-1-[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate (CID 172626995) is tert-butyl N-[(3S,5S)-1-[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,5S)-1-[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,5S)-1-[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@H](F)CN(c2cc(Cl)ncc2-c2cnn(CC(F)(F)F)c2)C1.

What is the InChIKey of tert-butyl N-[(3S,5S)-1-[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate?

The InChIKey is UWPDIRKLFLDCDQ-KBPBESRZSA-N. The full InChI is InChI=1S/C20H24ClF4N5O2/c1-19(2,3)32-18(31)28-14-4-13(22)9-29(10-14)16-5-17(21)26-7-15(16)12-6-27-30(8-12)11-20(23,24)25/h5-8,13-14H,4,9-11H2,1-3H3,(H,28,31)/t13-,14-/m0/s1.

What are the key properties of tert-butyl N-[(3S,5S)-1-[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate?

tert-butyl N-[(3S,5S)-1-[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate has a molecular weight of 477.89 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,5S)-1-[2-chloro-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate is sourced from PubChem (CID 172626995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).