4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-N,N-dimethylpiperidine-1-carboxamide

C21H28F3N3O3 — CID 24859815

About 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-N,N-dimethylpiperidine-1-carboxamide

4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 24859815) has the molecular formula C21H28F3N3O3 and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-N,N-dimethylpiperidine-1-carboxamide
• PubChem CID: 24859815
• Molecular Formula: C21H28F3N3O3
• Molecular Weight: 427.47 g/mol
• Exact Mass: 427.21
• IUPAC Name: 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-N,N-dimethylpiperidine-1-carboxamide
• SMILES: CN(C)C(=O)N1CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1
• InChI: InChI=1S/C21H28F3N3O3/c1-20(30,21(22,23)24)15-6-4-14(5-7-15)18(28)27(16-8-9-16)17-10-12-26(13-11-17)19(29)25(2)3/h4-7,16-17,30H,8-13H2,1-3H3/t20-/m0/s1
• InChIKey: NSBPURPGFXQMEU-FQEVSTJZSA-N
• XLogP: 3.21
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.47
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-N,N-dimethylpiperidine-1-carboxamide?

The IUPAC name of 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-N,N-dimethylpiperidine-1-carboxamide (CID 24859815) is 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-N,N-dimethylpiperidine-1-carboxamide.

What is the SMILES notation for 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-N,N-dimethylpiperidine-1-carboxamide?

The canonical SMILES for 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-N,N-dimethylpiperidine-1-carboxamide is CN(C)C(=O)N1CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1.

What is the InChIKey of 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-N,N-dimethylpiperidine-1-carboxamide?

The InChIKey is NSBPURPGFXQMEU-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H28F3N3O3/c1-20(30,21(22,23)24)15-6-4-14(5-7-15)18(28)27(16-8-9-16)17-10-12-26(13-11-17)19(29)25(2)3/h4-7,16-17,30H,8-13H2,1-3H3/t20-/m0/s1.

What are the key properties of 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-N,N-dimethylpiperidine-1-carboxamide?

4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 427.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 24859815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).