3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidin-3-ol

C26H32F2N4O — CID 71273204

IUPAC3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidin-3-ol
SMILESCC(C)(C)[C@@H](NCC1(O)CCNC1)c1nc(-c2cccc(F)c2)cn1Cc1cccc(F)c1
InChIInChI=1S/C26H32F2N4O/c1-25(2,3)23(30-17-26(33)10-11-29-16-26)24-31-22(19-7-5-9-21(28)13-19)15-32(24)14-18-6-4-8-20(27)12-18/h4-9,12-13,15,23,29-30,33H,10-11,14,16-17H2,1-3H3/t23-,26?/m0/s1
InChIKeyPEOLREFVCLRXQP-ZZHFZYNASA-N
MW454.57 g/mol
LogP4.28
Rot. Bonds7

About 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidin-3-ol

3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidin-3-ol (PubChem CID 71273204) has the molecular formula C26H32F2N4O and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidin-3-ol
PubChem CID71273204
Molecular FormulaC26H32F2N4O
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidin-3-ol
SMILESCC(C)(C)[C@@H](NCC1(O)CCNC1)c1nc(-c2cccc(F)c2)cn1Cc1cccc(F)c1
InChIInChI=1S/C26H32F2N4O/c1-25(2,3)23(30-17-26(33)10-11-29-16-26)24-31-22(19-7-5-9-21(28)13-19)15-32(24)14-18-6-4-8-20(27)12-18/h4-9,12-13,15,23,29-30,33H,10-11,14,16-17H2,1-3H3/t23-,26?/m0/s1
InChIKeyPEOLREFVCLRXQP-ZZHFZYNASA-N
XLogP4.28
TPSA62.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidin-3-ol?
The IUPAC name of 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidin-3-ol (CID 71273204) is 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidin-3-ol?
The canonical SMILES for 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidin-3-ol is CC(C)(C)[C@@H](NCC1(O)CCNC1)c1nc(-c2cccc(F)c2)cn1Cc1cccc(F)c1.
What is the InChIKey of 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidin-3-ol?
The InChIKey is PEOLREFVCLRXQP-ZZHFZYNASA-N. The full InChI is InChI=1S/C26H32F2N4O/c1-25(2,3)23(30-17-26(33)10-11-29-16-26)24-31-22(19-7-5-9-21(28)13-19)15-32(24)14-18-6-4-8-20(27)12-18/h4-9,12-13,15,23,29-30,33H,10-11,14,16-17H2,1-3H3/t23-,26?/m0/s1.
What are the key properties of 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidin-3-ol?
3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidin-3-ol has a molecular weight of 454.57 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 71273204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).