bis[3,5-bis[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone

C71H72F12N14O5 — CID 88821559

IUPACbis[3,5-bis[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone
SMILESCc1nc(CN(C)C)n(-c2cc(C(F)(F)F)ccc2-c2cnc(C(=O)c3ncc(-c4ccc(C(F)(F)F)cc4-n4c(CN(C)C)nc(C)c4CO)cc3-c3ccc(C(F)(F)F)cc3-n3c(CN(C)C)nc(C)c3CO)c(-c3ccc(C(F)(F)F)cc3-n3c(CN(C)C)nc(C)c3CO)c2)c1CO
InChIInChI=1S/C71H72F12N14O5/c1-37-57(33-98)94(61(86-37)29-90(5)6)53-23-43(68(72,73)74)13-17-47(53)41-21-51(49-19-15-45(70(78,79)80)25-55(49)96-59(35-100)39(3)88-63(96)31-92(9)10)65(84-27-41)67(102)66-52(50-20-16-46(71(81,82)83)26-56(50)97-60(36-101)40(4)89-64(97)32-93(11)12)22-42(28-85-66)48-18-14-44(69(75,76)77)24-54(48)95-58(34-99)38(2)87-62(95)30-91(7)8/h13-28,98-101H,29-36H2,1-12H3
InChIKeyZGSXKTQKTRRUCN-UHFFFAOYSA-N
MW1429.43 g/mol
LogP12.64
Rot. Bonds22

About bis[3,5-bis[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone

bis[3,5-bis[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone (PubChem CID 88821559) has the molecular formula C71H72F12N14O5 and a molecular weight of 1429.43 g/mol. Its IUPAC name is bis[3,5-bis[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Namebis[3,5-bis[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone
PubChem CID88821559
Molecular FormulaC71H72F12N14O5
Molecular Weight1429.43 g/mol
Exact Mass1428.56
IUPAC Namebis[3,5-bis[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone
SMILESCc1nc(CN(C)C)n(-c2cc(C(F)(F)F)ccc2-c2cnc(C(=O)c3ncc(-c4ccc(C(F)(F)F)cc4-n4c(CN(C)C)nc(C)c4CO)cc3-c3ccc(C(F)(F)F)cc3-n3c(CN(C)C)nc(C)c3CO)c(-c3ccc(C(F)(F)F)cc3-n3c(CN(C)C)nc(C)c3CO)c2)c1CO
InChIInChI=1S/C71H72F12N14O5/c1-37-57(33-98)94(61(86-37)29-90(5)6)53-23-43(68(72,73)74)13-17-47(53)41-21-51(49-19-15-45(70(78,79)80)25-55(49)96-59(35-100)39(3)88-63(96)31-92(9)10)65(84-27-41)67(102)66-52(50-20-16-46(71(81,82)83)26-56(50)97-60(36-101)40(4)89-64(97)32-93(11)12)22-42(28-85-66)48-18-14-44(69(75,76)77)24-54(48)95-58(34-99)38(2)87-62(95)30-91(7)8/h13-28,98-101H,29-36H2,1-12H3
InChIKeyZGSXKTQKTRRUCN-UHFFFAOYSA-N
XLogP12.64
TPSA208.01 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001429.43
LogP ≤ 512.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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Frequently Asked Questions

What is the IUPAC name of bis[3,5-bis[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone?
The IUPAC name of bis[3,5-bis[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone (CID 88821559) is bis[3,5-bis[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone.
What is the SMILES notation for bis[3,5-bis[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone?
The canonical SMILES for bis[3,5-bis[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone is Cc1nc(CN(C)C)n(-c2cc(C(F)(F)F)ccc2-c2cnc(C(=O)c3ncc(-c4ccc(C(F)(F)F)cc4-n4c(CN(C)C)nc(C)c4CO)cc3-c3ccc(C(F)(F)F)cc3-n3c(CN(C)C)nc(C)c3CO)c(-c3ccc(C(F)(F)F)cc3-n3c(CN(C)C)nc(C)c3CO)c2)c1CO.
What is the InChIKey of bis[3,5-bis[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone?
The InChIKey is ZGSXKTQKTRRUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H72F12N14O5/c1-37-57(33-98)94(61(86-37)29-90(5)6)53-23-43(68(72,73)74)13-17-47(53)41-21-51(49-19-15-45(70(78,79)80)25-55(49)96-59(35-100)39(3)88-63(96)31-92(9)10)65(84-27-41)67(102)66-52(50-20-16-46(71(81,82)83)26-56(50)97-60(36-101)40(4)89-64(97)32-93(11)12)22-42(28-85-66)48-18-14-44(69(75,76)77)24-54(48)95-58(34-99)38(2)87-62(95)30-91(7)8/h13-28,98-101H,29-36H2,1-12H3.
What are the key properties of bis[3,5-bis[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone?
bis[3,5-bis[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone has a molecular weight of 1429.43 g/mol, XLogP of 12.64, 22 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,5-bis[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-4-(trifluoromethyl)phenyl]-2-pyridinyl]methanone is sourced from PubChem (CID 88821559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).