1-[(3S)-3-[[4-hydroxy-4-(5-propanoyl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

C30H35F3N2O4 — CID 158631955

About 1-[(3S)-3-[[4-hydroxy-4-(5-propanoyl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

1-[(3S)-3-[[4-hydroxy-4-(5-propanoyl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 158631955) has the molecular formula C30H35F3N2O4 and a molecular weight of 544.61 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-hydroxy-4-(5-propanoyl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[4-hydroxy-4-(5-propanoyl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
• PubChem CID: 158631955
• Molecular Formula: C30H35F3N2O4
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.25
• IUPAC Name: 1-[(3S)-3-[[4-hydroxy-4-(5-propanoyl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
• SMILES: CCC(=O)c1ccc(C2(O)CCC(C[C@H]3CCN(C(=O)CCC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1
• InChI: InChI=1S/C30H35F3N2O4/c1-2-25(36)23-6-8-27(34-18-23)29(39)13-10-20(11-14-29)16-21-12-15-35(19-21)28(38)9-7-26(37)22-4-3-5-24(17-22)30(31,32)33/h3-6,8,17-18,20-21,39H,2,7,9-16,19H2,1H3/t20?,21-,29?/m1/s1
• InChIKey: HZHORLAELNXZTH-UQWNPISZSA-N
• XLogP: 5.97
• TPSA: 87.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-hydroxy-4-(5-propanoyl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

The IUPAC name of 1-[(3S)-3-[[4-hydroxy-4-(5-propanoyl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (CID 158631955) is 1-[(3S)-3-[[4-hydroxy-4-(5-propanoyl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

What is the SMILES notation for 1-[(3S)-3-[[4-hydroxy-4-(5-propanoyl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

The canonical SMILES for 1-[(3S)-3-[[4-hydroxy-4-(5-propanoyl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is CCC(=O)c1ccc(C2(O)CCC(C[C@H]3CCN(C(=O)CCC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1.

What is the InChIKey of 1-[(3S)-3-[[4-hydroxy-4-(5-propanoyl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

The InChIKey is HZHORLAELNXZTH-UQWNPISZSA-N. The full InChI is InChI=1S/C30H35F3N2O4/c1-2-25(36)23-6-8-27(34-18-23)29(39)13-10-20(11-14-29)16-21-12-15-35(19-21)28(38)9-7-26(37)22-4-3-5-24(17-22)30(31,32)33/h3-6,8,17-18,20-21,39H,2,7,9-16,19H2,1H3/t20?,21-,29?/m1/s1.

What are the key properties of 1-[(3S)-3-[[4-hydroxy-4-(5-propanoyl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

1-[(3S)-3-[[4-hydroxy-4-(5-propanoyl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 544.61 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[4-hydroxy-4-(5-propanoyl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 158631955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).