3-[4-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile

C27H30F6N6O — CID 158008503

About 3-[4-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile

3-[4-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile (PubChem CID 158008503) has the molecular formula C27H30F6N6O and a molecular weight of 568.57 g/mol. Its IUPAC name is 3-[4-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile
• PubChem CID: 158008503
• Molecular Formula: C27H30F6N6O
• Molecular Weight: 568.57 g/mol
• Exact Mass: 568.24
• IUPAC Name: 3-[4-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile
• SMILES: N#CCCN1CCN(c2cc(N3CCC[C@H]3C(=O)CCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C27H30F6N6O/c28-26(29,30)20-9-7-19(8-10-20)4-1-6-22(40)21-5-2-13-39(21)24-18-23(35-25(36-24)27(31,32)33)38-16-14-37(15-17-38)12-3-11-34/h7-10,18,21H,1-6,12-17H2/t21-/m0/s1
• InChIKey: FEPCJCIVOCWOEJ-NRFANRHFSA-N
• XLogP: 5.11
• TPSA: 76.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile?

The IUPAC name of 3-[4-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile (CID 158008503) is 3-[4-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile.

What is the SMILES notation for 3-[4-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile?

The canonical SMILES for 3-[4-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile is N#CCCN1CCN(c2cc(N3CCC[C@H]3C(=O)CCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1.

What is the InChIKey of 3-[4-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile?

The InChIKey is FEPCJCIVOCWOEJ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30F6N6O/c28-26(29,30)20-9-7-19(8-10-20)4-1-6-22(40)21-5-2-13-39(21)24-18-23(35-25(36-24)27(31,32)33)38-16-14-37(15-17-38)12-3-11-34/h7-10,18,21H,1-6,12-17H2/t21-/m0/s1.

What are the key properties of 3-[4-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile?

3-[4-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile has a molecular weight of 568.57 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 158008503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).