2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide

C17H23ClFN3O3 — CID 45235568

IUPAC2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
SMILESCC(C)(CO)NC(=O)CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C17H23ClFN3O3/c1-17(2,10-23)21-15(24)8-14-16(25)20-5-6-22(14)9-11-3-4-12(18)13(19)7-11/h3-4,7,14,23H,5-6,8-10H2,1-2H3,(H,20,25)(H,21,24)
InChIKeyBIHDSNPQCCALDO-UHFFFAOYSA-N
MW371.84 g/mol
LogP1.06
Rot. Bonds6

About 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide

2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide (PubChem CID 45235568) has the molecular formula C17H23ClFN3O3 and a molecular weight of 371.84 g/mol. Its IUPAC name is 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
PubChem CID45235568
Molecular FormulaC17H23ClFN3O3
Molecular Weight371.84 g/mol
Exact Mass371.14
IUPAC Name2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
SMILESCC(C)(CO)NC(=O)CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C17H23ClFN3O3/c1-17(2,10-23)21-15(24)8-14-16(25)20-5-6-22(14)9-11-3-4-12(18)13(19)7-11/h3-4,7,14,23H,5-6,8-10H2,1-2H3,(H,20,25)(H,21,24)
InChIKeyBIHDSNPQCCALDO-UHFFFAOYSA-N
XLogP1.06
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 56900647
2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 95723144
2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclobutylacetamide
CID 42594440
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 45179991
N-(2-amino-2-oxoethyl)-2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95727167
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide
CID 45214770
2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide
CID 95721949
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[(2R)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95717377
2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-bis(2-hydroxyethyl)acetamide
CID 95719798
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide
CID 45203698
3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one
CID 45201011
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 45186168

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide?
The IUPAC name of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide (CID 45235568) is 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide.
What is the SMILES notation for 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide?
The canonical SMILES for 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide is CC(C)(CO)NC(=O)CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide?
The InChIKey is BIHDSNPQCCALDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O3/c1-17(2,10-23)21-15(24)8-14-16(25)20-5-6-22(14)9-11-3-4-12(18)13(19)7-11/h3-4,7,14,23H,5-6,8-10H2,1-2H3,(H,20,25)(H,21,24).
What are the key properties of 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide?
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide has a molecular weight of 371.84 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide is sourced from PubChem (CID 45235568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).