(2R)-N-[[5-[7-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2-methylpropyl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide

C38H44F4N6O4 — CID 134570573

IUPAC(2R)-N-[[5-[7-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2-methylpropyl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide
SMILESCCC(F)(F)COC(C)C(=O)NC(c1ncc(-c2ccc3c(c2)CCc2cc(-c4cnc(CNC(=O)[C@H]5CCC(F)(F)CO5)[nH]4)ccc2-3)[nH]1)C(C)C
InChIInChI=1S/C38H44F4N6O4/c1-5-37(39,40)19-51-22(4)35(49)48-33(21(2)3)34-44-17-30(47-34)26-9-11-28-24(15-26)7-6-23-14-25(8-10-27(23)28)29-16-43-32(46-29)18-45-36(50)31-12-13-38(41,42)20-52-31/h8-11,14-17,21-22,31,33H,5-7,12-13,18-20H2,1-4H3,(H,43,46)(H,44,47)(H,45,50)(H,48,49)/t22?,31-,33?/m1/s1
InChIKeyCHTNDAOBSPANRF-HUVIZIHQSA-N
MW724.80 g/mol
LogP6.93
Rot. Bonds13

About (2R)-N-[[5-[7-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2-methylpropyl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide

(2R)-N-[[5-[7-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2-methylpropyl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide (PubChem CID 134570573) has the molecular formula C38H44F4N6O4 and a molecular weight of 724.80 g/mol. Its IUPAC name is (2R)-N-[[5-[7-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2-methylpropyl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[5-[7-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2-methylpropyl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide
PubChem CID134570573
Molecular FormulaC38H44F4N6O4
Molecular Weight724.80 g/mol
Exact Mass724.34
IUPAC Name(2R)-N-[[5-[7-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2-methylpropyl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide
SMILESCCC(F)(F)COC(C)C(=O)NC(c1ncc(-c2ccc3c(c2)CCc2cc(-c4cnc(CNC(=O)[C@H]5CCC(F)(F)CO5)[nH]4)ccc2-3)[nH]1)C(C)C
InChIInChI=1S/C38H44F4N6O4/c1-5-37(39,40)19-51-22(4)35(49)48-33(21(2)3)34-44-17-30(47-34)26-9-11-28-24(15-26)7-6-23-14-25(8-10-27(23)28)29-16-43-32(46-29)18-45-36(50)31-12-13-38(41,42)20-52-31/h8-11,14-17,21-22,31,33H,5-7,12-13,18-20H2,1-4H3,(H,43,46)(H,44,47)(H,45,50)(H,48,49)/t22?,31-,33?/m1/s1
InChIKeyCHTNDAOBSPANRF-HUVIZIHQSA-N
XLogP6.93
TPSA134.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.80
LogP ≤ 56.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[[5-[7-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2-methylpropyl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[5-[7-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2-methylpropyl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide?
The IUPAC name of (2R)-N-[[5-[7-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2-methylpropyl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide (CID 134570573) is (2R)-N-[[5-[7-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2-methylpropyl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide.
What is the SMILES notation for (2R)-N-[[5-[7-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2-methylpropyl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide?
The canonical SMILES for (2R)-N-[[5-[7-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2-methylpropyl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide is CCC(F)(F)COC(C)C(=O)NC(c1ncc(-c2ccc3c(c2)CCc2cc(-c4cnc(CNC(=O)[C@H]5CCC(F)(F)CO5)[nH]4)ccc2-3)[nH]1)C(C)C.
What is the InChIKey of (2R)-N-[[5-[7-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2-methylpropyl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide?
The InChIKey is CHTNDAOBSPANRF-HUVIZIHQSA-N. The full InChI is InChI=1S/C38H44F4N6O4/c1-5-37(39,40)19-51-22(4)35(49)48-33(21(2)3)34-44-17-30(47-34)26-9-11-28-24(15-26)7-6-23-14-25(8-10-27(23)28)29-16-43-32(46-29)18-45-36(50)31-12-13-38(41,42)20-52-31/h8-11,14-17,21-22,31,33H,5-7,12-13,18-20H2,1-4H3,(H,43,46)(H,44,47)(H,45,50)(H,48,49)/t22?,31-,33?/m1/s1.
What are the key properties of (2R)-N-[[5-[7-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2-methylpropyl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide?
(2R)-N-[[5-[7-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2-methylpropyl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide has a molecular weight of 724.80 g/mol, XLogP of 6.93, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[5-[7-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2-methylpropyl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide is sourced from PubChem (CID 134570573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).