2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-hydroxybutanamide

C24H32F4N6O3 — CID 156511673

About 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-hydroxybutanamide

2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-hydroxybutanamide (PubChem CID 156511673) has the molecular formula C24H32F4N6O3 and a molecular weight of 528.55 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-hydroxybutanamide.

Molecular Properties

• Compound Name: 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-hydroxybutanamide
• PubChem CID: 156511673
• Molecular Formula: C24H32F4N6O3
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.25
• IUPAC Name: 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-hydroxybutanamide
• SMILES: CCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc(NC[C@@H]2CCN(C(CCO)C(N)=O)C[C@H]2O)c1F
• InChI: InChI=1S/C24H32F4N6O3/c1-2-33(12-15-3-5-17(6-4-15)24(26,27)28)23-20(25)22(31-14-32-23)30-11-16-7-9-34(13-19(16)36)18(8-10-35)21(29)37/h3-6,14,16,18-19,35-36H,2,7-13H2,1H3,(H2,29,37)(H,30,31,32)/t16-,18?,19+/m0/s1
• InChIKey: TVVBJEGXXPHRGS-DDPXNHEPSA-N
• XLogP: 1.99
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-hydroxybutanamide?

The IUPAC name of 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-hydroxybutanamide (CID 156511673) is 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-hydroxybutanamide.

What is the SMILES notation for 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-hydroxybutanamide?

The canonical SMILES for 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-hydroxybutanamide is CCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc(NC[C@@H]2CCN(C(CCO)C(N)=O)C[C@H]2O)c1F.

What is the InChIKey of 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-hydroxybutanamide?

The InChIKey is TVVBJEGXXPHRGS-DDPXNHEPSA-N. The full InChI is InChI=1S/C24H32F4N6O3/c1-2-33(12-15-3-5-17(6-4-15)24(26,27)28)23-20(25)22(31-14-32-23)30-11-16-7-9-34(13-19(16)36)18(8-10-35)21(29)37/h3-6,14,16,18-19,35-36H,2,7-13H2,1H3,(H2,29,37)(H,30,31,32)/t16-,18?,19+/m0/s1.

What are the key properties of 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-hydroxybutanamide?

2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-hydroxybutanamide has a molecular weight of 528.55 g/mol, XLogP of 1.99, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-hydroxybutanamide is sourced from PubChem (CID 156511673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).