N-[1-[(3R)-4-acetyl-3-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2-(2-fluorophenyl)acetamide

C25H30FN3O4 — CID 124990550

IUPACN-[1-[(3R)-4-acetyl-3-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2-(2-fluorophenyl)acetamide
SMILESCOc1ccc([C@@H]2CN(C(=O)C(C)(C)NC(=O)Cc3ccccc3F)CCN2C(C)=O)cc1
InChIInChI=1S/C25H30FN3O4/c1-17(30)29-14-13-28(16-22(29)18-9-11-20(33-4)12-10-18)24(32)25(2,3)27-23(31)15-19-7-5-6-8-21(19)26/h5-12,22H,13-16H2,1-4H3,(H,27,31)/t22-/m0/s1
InChIKeyPCRMSFLRZCLCMH-QFIPXVFZSA-N
MW455.53 g/mol
LogP2.70
Rot. Bonds6

About N-[1-[(3R)-4-acetyl-3-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2-(2-fluorophenyl)acetamide

N-[1-[(3R)-4-acetyl-3-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2-(2-fluorophenyl)acetamide (PubChem CID 124990550) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is N-[1-[(3R)-4-acetyl-3-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2-(2-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[1-[(3R)-4-acetyl-3-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2-(2-fluorophenyl)acetamide
PubChem CID124990550
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC NameN-[1-[(3R)-4-acetyl-3-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2-(2-fluorophenyl)acetamide
SMILESCOc1ccc([C@@H]2CN(C(=O)C(C)(C)NC(=O)Cc3ccccc3F)CCN2C(C)=O)cc1
InChIInChI=1S/C25H30FN3O4/c1-17(30)29-14-13-28(16-22(29)18-9-11-20(33-4)12-10-18)24(32)25(2,3)27-23(31)15-19-7-5-6-8-21(19)26/h5-12,22H,13-16H2,1-4H3,(H,27,31)/t22-/m0/s1
InChIKeyPCRMSFLRZCLCMH-QFIPXVFZSA-N
XLogP2.70
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-acetyl-2-(4-methoxyphenyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 110109426
3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 46421185
1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
CID 129459608
1-[(3S)-4-acetyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 95828293
1-[4-acetyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 110258666
1-[(2S)-2-(4-methoxyphenyl)-4-[2-(2-morpholin-4-ylethoxy)benzoyl]piperazin-1-yl]ethanone
CID 129455963
1-[(2R)-4-[3-[(3-fluorophenyl)methoxy]benzoyl]-2-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 124975618
3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 110109408
1-[3-(4-methoxyphenyl)-4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
CID 110109440
2-(2-fluorophenyl)-N-[1-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]acetamide
CID 110248577
2-(2-fluorophenyl)-N-[1-[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]acetamide
CID 129455545
1-[(2R)-2-(4-methoxyphenyl)-4-[(5-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 124966168

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-4-acetyl-3-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2-(2-fluorophenyl)acetamide?
The IUPAC name of N-[1-[(3R)-4-acetyl-3-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2-(2-fluorophenyl)acetamide (CID 124990550) is N-[1-[(3R)-4-acetyl-3-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2-(2-fluorophenyl)acetamide.
What is the SMILES notation for N-[1-[(3R)-4-acetyl-3-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2-(2-fluorophenyl)acetamide?
The canonical SMILES for N-[1-[(3R)-4-acetyl-3-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2-(2-fluorophenyl)acetamide is COc1ccc([C@@H]2CN(C(=O)C(C)(C)NC(=O)Cc3ccccc3F)CCN2C(C)=O)cc1.
What is the InChIKey of N-[1-[(3R)-4-acetyl-3-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2-(2-fluorophenyl)acetamide?
The InChIKey is PCRMSFLRZCLCMH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-17(30)29-14-13-28(16-22(29)18-9-11-20(33-4)12-10-18)24(32)25(2,3)27-23(31)15-19-7-5-6-8-21(19)26/h5-12,22H,13-16H2,1-4H3,(H,27,31)/t22-/m0/s1.
What are the key properties of N-[1-[(3R)-4-acetyl-3-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2-(2-fluorophenyl)acetamide?
N-[1-[(3R)-4-acetyl-3-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2-(2-fluorophenyl)acetamide has a molecular weight of 455.53 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-4-acetyl-3-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 124990550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).