(2Z,4E)-2-(fluoromethyl)-1-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]-5-(1-methylbenzimidazol-5-yl)hepta-2,4,6-trien-1-one

C25H29FN4O3 — CID 166649851

IUPAC(2Z,4E)-2-(fluoromethyl)-1-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]-5-(1-methylbenzimidazol-5-yl)hepta-2,4,6-trien-1-one
SMILESC=C/C(=C\C=C(/CF)C(=O)N1CCN(C(=O)C2(O)CC2)[C@@H](C)C1)c1ccc2c(c1)ncn2C
InChIInChI=1S/C25H29FN4O3/c1-4-18(19-7-8-22-21(13-19)27-16-28(22)3)5-6-20(14-26)23(31)29-11-12-30(17(2)15-29)24(32)25(33)9-10-25/h4-8,13,16-17,33H,1,9-12,14-15H2,2-3H3/b18-5+,20-6+/t17-/m0/s1
InChIKeyHWVJTMUMHLPRQI-LXQXGAJNSA-N
MW452.53 g/mol
LogP2.62
Rot. Bonds6

About (2Z,4E)-2-(fluoromethyl)-1-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]-5-(1-methylbenzimidazol-5-yl)hepta-2,4,6-trien-1-one

(2Z,4E)-2-(fluoromethyl)-1-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]-5-(1-methylbenzimidazol-5-yl)hepta-2,4,6-trien-1-one (PubChem CID 166649851) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is (2Z,4E)-2-(fluoromethyl)-1-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]-5-(1-methylbenzimidazol-5-yl)hepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2Z,4E)-2-(fluoromethyl)-1-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]-5-(1-methylbenzimidazol-5-yl)hepta-2,4,6-trien-1-one
PubChem CID166649851
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name(2Z,4E)-2-(fluoromethyl)-1-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]-5-(1-methylbenzimidazol-5-yl)hepta-2,4,6-trien-1-one
SMILESC=C/C(=C\C=C(/CF)C(=O)N1CCN(C(=O)C2(O)CC2)[C@@H](C)C1)c1ccc2c(c1)ncn2C
InChIInChI=1S/C25H29FN4O3/c1-4-18(19-7-8-22-21(13-19)27-16-28(22)3)5-6-20(14-26)23(31)29-11-12-30(17(2)15-29)24(32)25(33)9-10-25/h4-8,13,16-17,33H,1,9-12,14-15H2,2-3H3/b18-5+,20-6+/t17-/m0/s1
InChIKeyHWVJTMUMHLPRQI-LXQXGAJNSA-N
XLogP2.62
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118621873
[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylbenzimidazol-5-yl)methanone
CID 146043710
2-(1-methylbenzimidazol-5-yl)-2-oxoacetaldehyde
CID 83530521
3-(fluoromethyl)-1-(1-methylbenzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 154846849
(4-ethylpiperazin-1-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 110692570
1-[4-(1-methylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110805585
1-(1-methylbenzimidazol-5-yl)ethanone
CID 39103959
[1-(aminomethyl)cyclobutyl]-(1-methylbenzimidazol-5-yl)methanone
CID 116921662
2-ethyl-1-[4-(1-methylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110801799
cyclopentyl-[4-(1-methylbenzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110801662
[4-(6-chloro-1,3-benzoxazol-2-yl)phenyl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone;[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-[(3R)-4-[1-(1-hydroxycyclopropyl)ethenyl]-3-methylpiperazin-1-yl]methanone;[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]-[(3S)-3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone;[2-fluoro-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone;[(3R,5S)-4-(1-hydroxycyclopropanecarbonyl)-3,5-dimethylpiperazin-1-yl]-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanone;[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanone
CID 157300546
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone
CID 70720608

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-(fluoromethyl)-1-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]-5-(1-methylbenzimidazol-5-yl)hepta-2,4,6-trien-1-one?
The IUPAC name of (2Z,4E)-2-(fluoromethyl)-1-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]-5-(1-methylbenzimidazol-5-yl)hepta-2,4,6-trien-1-one (CID 166649851) is (2Z,4E)-2-(fluoromethyl)-1-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]-5-(1-methylbenzimidazol-5-yl)hepta-2,4,6-trien-1-one.
What is the SMILES notation for (2Z,4E)-2-(fluoromethyl)-1-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]-5-(1-methylbenzimidazol-5-yl)hepta-2,4,6-trien-1-one?
The canonical SMILES for (2Z,4E)-2-(fluoromethyl)-1-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]-5-(1-methylbenzimidazol-5-yl)hepta-2,4,6-trien-1-one is C=C/C(=C\C=C(/CF)C(=O)N1CCN(C(=O)C2(O)CC2)[C@@H](C)C1)c1ccc2c(c1)ncn2C.
What is the InChIKey of (2Z,4E)-2-(fluoromethyl)-1-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]-5-(1-methylbenzimidazol-5-yl)hepta-2,4,6-trien-1-one?
The InChIKey is HWVJTMUMHLPRQI-LXQXGAJNSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-4-18(19-7-8-22-21(13-19)27-16-28(22)3)5-6-20(14-26)23(31)29-11-12-30(17(2)15-29)24(32)25(33)9-10-25/h4-8,13,16-17,33H,1,9-12,14-15H2,2-3H3/b18-5+,20-6+/t17-/m0/s1.
What are the key properties of (2Z,4E)-2-(fluoromethyl)-1-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]-5-(1-methylbenzimidazol-5-yl)hepta-2,4,6-trien-1-one?
(2Z,4E)-2-(fluoromethyl)-1-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]-5-(1-methylbenzimidazol-5-yl)hepta-2,4,6-trien-1-one has a molecular weight of 452.53 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-(fluoromethyl)-1-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]-5-(1-methylbenzimidazol-5-yl)hepta-2,4,6-trien-1-one is sourced from PubChem (CID 166649851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).