propan-2-yl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]-2-ethylpiperidine-1-carboxylate

C23H29F6N5O2 — CID 89301982

About propan-2-yl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]-2-ethylpiperidine-1-carboxylate

propan-2-yl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]-2-ethylpiperidine-1-carboxylate (PubChem CID 89301982) has the molecular formula C23H29F6N5O2 and a molecular weight of 521.51 g/mol. Its IUPAC name is propan-2-yl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]-2-ethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]-2-ethylpiperidine-1-carboxylate
• PubChem CID: 89301982
• Molecular Formula: C23H29F6N5O2
• Molecular Weight: 521.51 g/mol
• Exact Mass: 521.22
• IUPAC Name: propan-2-yl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]-2-ethylpiperidine-1-carboxylate
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncn(C)n2)CCN1C(=O)OC(C)C
• InChI: InChI=1S/C23H29F6N5O2/c1-5-18-11-19(6-7-33(18)21(35)36-14(2)3)34(20-30-13-32(4)31-20)12-15-8-16(22(24,25)26)10-17(9-15)23(27,28)29/h8-10,13-14,18-19H,5-7,11-12H2,1-4H3/t18-,19-/m1/s1
• InChIKey: JLWUYNFKQRUOJZ-RTBURBONSA-N
• XLogP: 5.65
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.51
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]-2-ethylpiperidine-1-carboxylate?

The IUPAC name of propan-2-yl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]-2-ethylpiperidine-1-carboxylate (CID 89301982) is propan-2-yl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]-2-ethylpiperidine-1-carboxylate.

What is the SMILES notation for propan-2-yl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]-2-ethylpiperidine-1-carboxylate?

The canonical SMILES for propan-2-yl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]-2-ethylpiperidine-1-carboxylate is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncn(C)n2)CCN1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]-2-ethylpiperidine-1-carboxylate?

The InChIKey is JLWUYNFKQRUOJZ-RTBURBONSA-N. The full InChI is InChI=1S/C23H29F6N5O2/c1-5-18-11-19(6-7-33(18)21(35)36-14(2)3)34(20-30-13-32(4)31-20)12-15-8-16(22(24,25)26)10-17(9-15)23(27,28)29/h8-10,13-14,18-19H,5-7,11-12H2,1-4H3/t18-,19-/m1/s1.

What are the key properties of propan-2-yl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]-2-ethylpiperidine-1-carboxylate?

propan-2-yl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]-2-ethylpiperidine-1-carboxylate has a molecular weight of 521.51 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]-2-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 89301982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).