4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-N-tert-butylpiperidine-1-carboxamide

C25H29ClF3N7O2 — CID 123992486

About 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-N-tert-butylpiperidine-1-carboxamide

4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-N-tert-butylpiperidine-1-carboxamide (PubChem CID 123992486) has the molecular formula C25H29ClF3N7O2 and a molecular weight of 552.00 g/mol. Its IUPAC name is 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-N-tert-butylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-N-tert-butylpiperidine-1-carboxamide
• PubChem CID: 123992486
• Molecular Formula: C25H29ClF3N7O2
• Molecular Weight: 552.00 g/mol
• Exact Mass: 551.20
• IUPAC Name: 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-N-tert-butylpiperidine-1-carboxamide
• SMILES: CC(C)(C)NC(=O)N1CCC(Oc2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C25H29ClF3N7O2/c1-24(2,3)33-23(37)36-10-8-17(9-11-36)38-16-6-4-14(5-7-16)20-18(25(27,28)29)12-15(13-19(20)26)31-22-32-21(30)34-35-22/h4-7,12-13,17H,8-11H2,1-3H3,(H,33,37)(H4,30,31,32,34,35)
• InChIKey: RRPKAERXUGLRQE-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 121.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.00
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-N-tert-butylpiperidine-1-carboxamide?

The IUPAC name of 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-N-tert-butylpiperidine-1-carboxamide (CID 123992486) is 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-N-tert-butylpiperidine-1-carboxamide.

What is the SMILES notation for 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-N-tert-butylpiperidine-1-carboxamide?

The canonical SMILES for 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-N-tert-butylpiperidine-1-carboxamide is CC(C)(C)NC(=O)N1CCC(Oc2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)CC1.

What is the InChIKey of 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-N-tert-butylpiperidine-1-carboxamide?

The InChIKey is RRPKAERXUGLRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N7O2/c1-24(2,3)33-23(37)36-10-8-17(9-11-36)38-16-6-4-14(5-7-16)20-18(25(27,28)29)12-15(13-19(20)26)31-22-32-21(30)34-35-22/h4-7,12-13,17H,8-11H2,1-3H3,(H,33,37)(H4,30,31,32,34,35).

What are the key properties of 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-N-tert-butylpiperidine-1-carboxamide?

4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-N-tert-butylpiperidine-1-carboxamide has a molecular weight of 552.00 g/mol, XLogP of 5.82, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-N-tert-butylpiperidine-1-carboxamide is sourced from PubChem (CID 123992486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).