N,N-dimethyl-2-[(3S)-3-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]ethanamine

C32H37F3N6O — CID 163196283

About N,N-dimethyl-2-[(3S)-3-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]ethanamine

N,N-dimethyl-2-[(3S)-3-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]ethanamine (PubChem CID 163196283) has the molecular formula C32H37F3N6O and a molecular weight of 578.68 g/mol. Its IUPAC name is N,N-dimethyl-2-[(3S)-3-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]ethanamine.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[(3S)-3-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]ethanamine
• PubChem CID: 163196283
• Molecular Formula: C32H37F3N6O
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.30
• IUPAC Name: N,N-dimethyl-2-[(3S)-3-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]ethanamine
• SMILES: Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2[C@H]2CCN(CCN(C)C)C2)n1
• InChI: InChI=1S/C32H37F3N6O/c1-21(2)24-7-6-22(3)28(18-24)42-31-36-14-12-27(38-31)30-29(23-8-10-25(11-9-23)32(33,34)35)37-20-41(30)26-13-15-40(19-26)17-16-39(4)5/h6-12,14,18,20-21,26H,13,15-17,19H2,1-5H3/t26-/m0/s1
• InChIKey: DVEBRKLPVWPNPS-SANMLTNESA-N
• XLogP: 7.06
• TPSA: 59.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(3S)-3-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]ethanamine?

The IUPAC name of N,N-dimethyl-2-[(3S)-3-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]ethanamine (CID 163196283) is N,N-dimethyl-2-[(3S)-3-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]ethanamine.

What is the SMILES notation for N,N-dimethyl-2-[(3S)-3-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]ethanamine?

The canonical SMILES for N,N-dimethyl-2-[(3S)-3-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]ethanamine is Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2[C@H]2CCN(CCN(C)C)C2)n1.

What is the InChIKey of N,N-dimethyl-2-[(3S)-3-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]ethanamine?

The InChIKey is DVEBRKLPVWPNPS-SANMLTNESA-N. The full InChI is InChI=1S/C32H37F3N6O/c1-21(2)24-7-6-22(3)28(18-24)42-31-36-14-12-27(38-31)30-29(23-8-10-25(11-9-23)32(33,34)35)37-20-41(30)26-13-15-40(19-26)17-16-39(4)5/h6-12,14,18,20-21,26H,13,15-17,19H2,1-5H3/t26-/m0/s1.

What are the key properties of N,N-dimethyl-2-[(3S)-3-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]ethanamine?

N,N-dimethyl-2-[(3S)-3-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]ethanamine has a molecular weight of 578.68 g/mol, XLogP of 7.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[(3S)-3-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyrrolidin-1-yl]ethanamine is sourced from PubChem (CID 163196283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).