tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylcarbamoyl]piperidine-1-carboxylate

C25H30ClF4N5O5 — CID 175510704

About tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylcarbamoyl]piperidine-1-carboxylate

tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 175510704) has the molecular formula C25H30ClF4N5O5 and a molecular weight of 591.99 g/mol. Its IUPAC name is tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylcarbamoyl]piperidine-1-carboxylate
• PubChem CID: 175510704
• Molecular Formula: C25H30ClF4N5O5
• Molecular Weight: 591.99 g/mol
• Exact Mass: 591.19
• IUPAC Name: tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylcarbamoyl]piperidine-1-carboxylate
• SMILES: Cn1nc(CNC(=O)[C@@H]2CCC(NC(=O)COc3ccc(Cl)c(F)c3)CN2C(=O)OC(C)(C)C)cc1C(F)(F)F
• InChI: InChI=1S/C25H30ClF4N5O5/c1-24(2,3)40-23(38)35-12-14(32-21(36)13-39-16-6-7-17(26)18(27)10-16)5-8-19(35)22(37)31-11-15-9-20(25(28,29)30)34(4)33-15/h6-7,9-10,14,19H,5,8,11-13H2,1-4H3,(H,31,37)(H,32,36)/t14?,19-/m0/s1
• InChIKey: NGTWDUACFKQSFD-PKDNWHCCSA-N
• XLogP: 3.81
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.99
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylcarbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylcarbamoyl]piperidine-1-carboxylate (CID 175510704) is tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylcarbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylcarbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylcarbamoyl]piperidine-1-carboxylate is Cn1nc(CNC(=O)[C@@H]2CCC(NC(=O)COc3ccc(Cl)c(F)c3)CN2C(=O)OC(C)(C)C)cc1C(F)(F)F.

What is the InChIKey of tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylcarbamoyl]piperidine-1-carboxylate?

The InChIKey is NGTWDUACFKQSFD-PKDNWHCCSA-N. The full InChI is InChI=1S/C25H30ClF4N5O5/c1-24(2,3)40-23(38)35-12-14(32-21(36)13-39-16-6-7-17(26)18(27)10-16)5-8-19(35)22(37)31-11-15-9-20(25(28,29)30)34(4)33-15/h6-7,9-10,14,19H,5,8,11-13H2,1-4H3,(H,31,37)(H,32,36)/t14?,19-/m0/s1.

What are the key properties of tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylcarbamoyl]piperidine-1-carboxylate?

tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 591.99 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 175510704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).