4-[4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid

C30H38F3N5O5 — CID 58428988

About 4-[4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid

4-[4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 58428988) has the molecular formula C30H38F3N5O5 and a molecular weight of 605.66 g/mol. Its IUPAC name is 4-[4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 58428988
• Molecular Formula: C30H38F3N5O5
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.28
• IUPAC Name: 4-[4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCCN(C(=O)C5CCC(C(=O)O)CC5)CC4)nc3)o2)C1
• InChI: InChI=1S/C30H38F3N5O5/c1-19-4-2-11-38(18-19)29-35-26(30(31,32)33)25(43-29)23(39)16-20-5-10-24(34-17-20)36-12-3-13-37(15-14-36)27(40)21-6-8-22(9-7-21)28(41)42/h5,10,17,19,21-22H,2-4,6-9,11-16,18H2,1H3,(H,41,42)
• InChIKey: RIERKKMBJXVPQM-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 120.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid (CID 58428988) is 4-[4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCCN(C(=O)C5CCC(C(=O)O)CC5)CC4)nc3)o2)C1.

What is the InChIKey of 4-[4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is RIERKKMBJXVPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N5O5/c1-19-4-2-11-38(18-19)29-35-26(30(31,32)33)25(43-29)23(39)16-20-5-10-24(34-17-20)36-12-3-13-37(15-14-36)27(40)21-6-8-22(9-7-21)28(41)42/h5,10,17,19,21-22H,2-4,6-9,11-16,18H2,1H3,(H,41,42).

What are the key properties of 4-[4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid?

4-[4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 605.66 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]-1,4-diazepane-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58428988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).