1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-ylimidazole-4-carboxamide

C34H47FN4O3 — CID 174504872

IUPAC1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-ylimidazole-4-carboxamide
SMILESCCC(O)CC(O)CCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2cccc(CN3CCC(C)CC3)c2)c1C(C)C
InChIInChI=1S/C34H47FN4O3/c1-5-29(40)20-30(41)15-18-39-32(23(2)3)31(37-33(39)27-9-11-28(35)12-10-27)34(42)36-21-25-7-6-8-26(19-25)22-38-16-13-24(4)14-17-38/h6-12,19,23-24,29-30,40-41H,5,13-18,20-22H2,1-4H3,(H,36,42)
InChIKeyDLWCSLZVOFRKKO-UHFFFAOYSA-N
MW578.77 g/mol
LogP5.89
Rot. Bonds13

About 1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-ylimidazole-4-carboxamide

1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-ylimidazole-4-carboxamide (PubChem CID 174504872) has the molecular formula C34H47FN4O3 and a molecular weight of 578.77 g/mol. Its IUPAC name is 1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-ylimidazole-4-carboxamide.

Molecular Properties

Compound Name1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-ylimidazole-4-carboxamide
PubChem CID174504872
Molecular FormulaC34H47FN4O3
Molecular Weight578.77 g/mol
Exact Mass578.36
IUPAC Name1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-ylimidazole-4-carboxamide
SMILESCCC(O)CC(O)CCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2cccc(CN3CCC(C)CC3)c2)c1C(C)C
InChIInChI=1S/C34H47FN4O3/c1-5-29(40)20-30(41)15-18-39-32(23(2)3)31(37-33(39)27-9-11-28(35)12-10-27)34(42)36-21-25-7-6-8-26(19-25)22-38-16-13-24(4)14-17-38/h6-12,19,23-24,29-30,40-41H,5,13-18,20-22H2,1-4H3,(H,36,42)
InChIKeyDLWCSLZVOFRKKO-UHFFFAOYSA-N
XLogP5.89
TPSA90.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.77
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-phenylphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 24901662
1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[2-(2-fluorophenyl)-4-pyridinyl]methyl]-5-propan-2-ylimidazole-4-carboxamide
CID 175246894
(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
CID 44629670
(3R,5R)-7-[2-(4-fluorophenyl)-4-[[3-(2-fluorophenyl)phenyl]methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 24901664
ethyl 3-[5-[[[1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]-2-pyridinyl]benzoate
CID 174504869
(3R,5R)-7-[2-(4-fluorophenyl)-4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11555656
sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(3-fluorophenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 53238555
N-[(3-chloro-4-methylphenyl)methyl]-2-(4-fluorophenyl)-1-[2-(6-oxooxan-2-yl)ethyl]-5-propan-2-ylimidazole-4-carboxamide
CID 143131291
7-[2-(4-fluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 69410065
2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide
CID 58773180
sodium;(3R,5R)-3,5-dihydroxy-7-[2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]heptanoic acid;hydride
CID 173194714
(3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(4-methylphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 91932242

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-ylimidazole-4-carboxamide?
The IUPAC name of 1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-ylimidazole-4-carboxamide (CID 174504872) is 1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-ylimidazole-4-carboxamide.
What is the SMILES notation for 1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-ylimidazole-4-carboxamide?
The canonical SMILES for 1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-ylimidazole-4-carboxamide is CCC(O)CC(O)CCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2cccc(CN3CCC(C)CC3)c2)c1C(C)C.
What is the InChIKey of 1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-ylimidazole-4-carboxamide?
The InChIKey is DLWCSLZVOFRKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47FN4O3/c1-5-29(40)20-30(41)15-18-39-32(23(2)3)31(37-33(39)27-9-11-28(35)12-10-27)34(42)36-21-25-7-6-8-26(19-25)22-38-16-13-24(4)14-17-38/h6-12,19,23-24,29-30,40-41H,5,13-18,20-22H2,1-4H3,(H,36,42).
What are the key properties of 1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-ylimidazole-4-carboxamide?
1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-ylimidazole-4-carboxamide has a molecular weight of 578.77 g/mol, XLogP of 5.89, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-ylimidazole-4-carboxamide is sourced from PubChem (CID 174504872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).