N-[2-[[2-[[1-(butan-2-ylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide

C24H36F3N5O4 — CID 66770062

About N-[2-[[2-[[1-(butan-2-ylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide

N-[2-[[2-[[1-(butan-2-ylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide (PubChem CID 66770062) has the molecular formula C24H36F3N5O4 and a molecular weight of 515.58 g/mol. Its IUPAC name is N-[2-[[2-[[1-(butan-2-ylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[2-[[1-(butan-2-ylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
• PubChem CID: 66770062
• Molecular Formula: C24H36F3N5O4
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.27
• IUPAC Name: N-[2-[[2-[[1-(butan-2-ylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
• SMILES: CCCC(O)C(CNC(C)CC)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)N1CCC1
• InChI: InChI=1S/C24H36F3N5O4/c1-4-7-20(33)19(13-28-15(3)5-2)30-21(34)14-29-22(35)17-12-16(24(25,26)27)8-9-18(17)31-23(36)32-10-6-11-32/h8-9,12,15,19-20,28,33H,4-7,10-11,13-14H2,1-3H3,(H,29,35)(H,30,34)(H,31,36)
• InChIKey: VLEJDBPTPBRECJ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 122.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[1-(butan-2-ylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?

The IUPAC name of N-[2-[[2-[[1-(butan-2-ylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide (CID 66770062) is N-[2-[[2-[[1-(butan-2-ylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide.

What is the SMILES notation for N-[2-[[2-[[1-(butan-2-ylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?

The canonical SMILES for N-[2-[[2-[[1-(butan-2-ylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide is CCCC(O)C(CNC(C)CC)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NC(=O)N1CCC1.

What is the InChIKey of N-[2-[[2-[[1-(butan-2-ylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?

The InChIKey is VLEJDBPTPBRECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F3N5O4/c1-4-7-20(33)19(13-28-15(3)5-2)30-21(34)14-29-22(35)17-12-16(24(25,26)27)8-9-18(17)31-23(36)32-10-6-11-32/h8-9,12,15,19-20,28,33H,4-7,10-11,13-14H2,1-3H3,(H,29,35)(H,30,34)(H,31,36).

What are the key properties of N-[2-[[2-[[1-(butan-2-ylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?

N-[2-[[2-[[1-(butan-2-ylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide has a molecular weight of 515.58 g/mol, XLogP of 2.71, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[1-(butan-2-ylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide is sourced from PubChem (CID 66770062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).