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

C35H37F3N2O4 — CID 158878132

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

1-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 158878132) has the molecular formula C35H37F3N2O4 and a molecular weight of 606.69 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
• PubChem CID: 158878132
• Molecular Formula: C35H37F3N2O4
• Molecular Weight: 606.69 g/mol
• Exact Mass: 606.27
• IUPAC Name: 1-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
• SMILES: CC(=O)c1cccc(-c2ccc(C3(O)CCC(C[C@H]4CCN(C(=O)CCC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)nc2)c1
• InChI: InChI=1S/C35H37F3N2O4/c1-23(41)26-4-2-5-27(19-26)29-8-10-32(39-21-29)34(44)15-12-24(13-16-34)18-25-14-17-40(22-25)33(43)11-9-31(42)28-6-3-7-30(20-28)35(36,37)38/h2-8,10,19-21,24-25,44H,9,11-18,22H2,1H3/t24?,25-,34?/m1/s1
• InChIKey: JCRSEIICOMDZFJ-KIXXPTLCSA-N
• XLogP: 7.25
• TPSA: 87.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.69
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (CID 158878132) is 1-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

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

The canonical SMILES for 1-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is CC(=O)c1cccc(-c2ccc(C3(O)CCC(C[C@H]4CCN(C(=O)CCC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)nc2)c1.

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

The InChIKey is JCRSEIICOMDZFJ-KIXXPTLCSA-N. The full InChI is InChI=1S/C35H37F3N2O4/c1-23(41)26-4-2-5-27(19-26)29-8-10-32(39-21-29)34(44)15-12-24(13-16-34)18-25-14-17-40(22-25)33(43)11-9-31(42)28-6-3-7-30(20-28)35(36,37)38/h2-8,10,19-21,24-25,44H,9,11-18,22H2,1H3/t24?,25-,34?/m1/s1.

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

1-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 606.69 g/mol, XLogP of 7.25, 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-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 158878132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).