1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-methyl-1,2-oxazol-5-yl)propan-2-one

C26H34FN3O3 — CID 159483420

IUPAC1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-methyl-1,2-oxazol-5-yl)propan-2-one
SMILESCc1cc(CC(=O)Cc2cc(F)cc(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)on1
InChIInChI=1S/C26H34FN3O3/c1-17-10-25(33-28-17)14-24(31)13-21-11-23(27)12-22(19(21)3)16-29-8-9-30(18(2)15-29)26(32)20-6-4-5-7-20/h10-12,18,20H,4-9,13-16H2,1-3H3/t18-/m0/s1
InChIKeyLXHAHWZDVJZIDV-SFHVURJKSA-N
MW455.57 g/mol
LogP4.01
Rot. Bonds7

About 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-methyl-1,2-oxazol-5-yl)propan-2-one

1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-methyl-1,2-oxazol-5-yl)propan-2-one (PubChem CID 159483420) has the molecular formula C26H34FN3O3 and a molecular weight of 455.57 g/mol. Its IUPAC name is 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-methyl-1,2-oxazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-methyl-1,2-oxazol-5-yl)propan-2-one
PubChem CID159483420
Molecular FormulaC26H34FN3O3
Molecular Weight455.57 g/mol
Exact Mass455.26
IUPAC Name1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-methyl-1,2-oxazol-5-yl)propan-2-one
SMILESCc1cc(CC(=O)Cc2cc(F)cc(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)on1
InChIInChI=1S/C26H34FN3O3/c1-17-10-25(33-28-17)14-24(31)13-21-11-23(27)12-22(19(21)3)16-29-8-9-30(18(2)15-29)26(32)20-6-4-5-7-20/h10-12,18,20H,4-9,13-16H2,1-3H3/t18-/m0/s1
InChIKeyLXHAHWZDVJZIDV-SFHVURJKSA-N
XLogP4.01
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(oxan-2-yl)propan-2-one
CID 146893166
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(oxan-4-yl)ethanone
CID 157066265
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone
CID 158155517
1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-(3-fluorophenyl)butan-2-one
CID 161150051
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]cyclohexanecarboxamide
CID 90204560
1-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]cyclopentane-1-carboxamide
CID 140694772
[4-[(3-amino-2-chloro-5-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 118452301
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(oxetan-3-yl)acetamide
CID 130201812
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]oxane-3-carboxamide
CID 90204998
(2R)-N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]pyrrolidine-2-carboxamide
CID 90204065
3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-[2-oxo-3-(oxolan-3-yl)propyl]benzonitrile
CID 158917031
[(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 90204308

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-methyl-1,2-oxazol-5-yl)propan-2-one?
The IUPAC name of 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-methyl-1,2-oxazol-5-yl)propan-2-one (CID 159483420) is 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-methyl-1,2-oxazol-5-yl)propan-2-one.
What is the SMILES notation for 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-methyl-1,2-oxazol-5-yl)propan-2-one?
The canonical SMILES for 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-methyl-1,2-oxazol-5-yl)propan-2-one is Cc1cc(CC(=O)Cc2cc(F)cc(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)on1.
What is the InChIKey of 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-methyl-1,2-oxazol-5-yl)propan-2-one?
The InChIKey is LXHAHWZDVJZIDV-SFHVURJKSA-N. The full InChI is InChI=1S/C26H34FN3O3/c1-17-10-25(33-28-17)14-24(31)13-21-11-23(27)12-22(19(21)3)16-29-8-9-30(18(2)15-29)26(32)20-6-4-5-7-20/h10-12,18,20H,4-9,13-16H2,1-3H3/t18-/m0/s1.
What are the key properties of 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-methyl-1,2-oxazol-5-yl)propan-2-one?
1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-methyl-1,2-oxazol-5-yl)propan-2-one has a molecular weight of 455.57 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-methyl-1,2-oxazol-5-yl)propan-2-one is sourced from PubChem (CID 159483420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).