N-[[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]carbamoyl]acetamide

C18H24ClFN4O3 — CID 154981349

IUPACN-[[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]carbamoyl]acetamide
SMILESCC(=O)NC(=O)NC[C@H](C)C(=O)N1CCN(c2ccc(F)c(Cl)c2)[C@@H](C)C1
InChIInChI=1S/C18H24ClFN4O3/c1-11(9-21-18(27)22-13(3)25)17(26)23-6-7-24(12(2)10-23)14-4-5-16(20)15(19)8-14/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H2,21,22,25,27)/t11-,12-/m0/s1
InChIKeyBDNDCBAYXYILHZ-RYUDHWBXSA-N
MW398.87 g/mol
LogP2.00
Rot. Bonds4

About N-[[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]carbamoyl]acetamide

N-[[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]carbamoyl]acetamide (PubChem CID 154981349) has the molecular formula C18H24ClFN4O3 and a molecular weight of 398.87 g/mol. Its IUPAC name is N-[[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]carbamoyl]acetamide.

Molecular Properties

Compound NameN-[[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]carbamoyl]acetamide
PubChem CID154981349
Molecular FormulaC18H24ClFN4O3
Molecular Weight398.87 g/mol
Exact Mass398.15
IUPAC NameN-[[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]carbamoyl]acetamide
SMILESCC(=O)NC(=O)NC[C@H](C)C(=O)N1CCN(c2ccc(F)c(Cl)c2)[C@@H](C)C1
InChIInChI=1S/C18H24ClFN4O3/c1-11(9-21-18(27)22-13(3)25)17(26)23-6-7-24(12(2)10-23)14-4-5-16(20)15(19)8-14/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H2,21,22,25,27)/t11-,12-/m0/s1
InChIKeyBDNDCBAYXYILHZ-RYUDHWBXSA-N
XLogP2.00
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]carbamoyl]acetamide
CID 166781157
azetidine;N-[[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]carbamoyl]acetamide
CID 145108881
(5S)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione
CID 121438010
5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]imidazolidine-2,4-dione
CID 121437689
N-carbamoyl-2-[1-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 146266013
1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methyl-3-pyridinyl)butan-1-one
CID 134368750
(2S)-1-(3-chloro-4-fluorophenyl)-2-methylpiperazine;1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;dihydrochloride
CID 159697399
5-[3-[4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121437982
5-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-N-[(2-methoxyethylamino)methyl]-4-methyl-5-oxopentanamide
CID 137467895
5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione
CID 159218788
5-[3-[(3S)-4-(4-chloro-3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]imidazolidine-2,4-dione
CID 155483984
5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-cyclopropylpyrrolidine-2,4-dione
CID 148755454

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]carbamoyl]acetamide?
The IUPAC name of N-[[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]carbamoyl]acetamide (CID 154981349) is N-[[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]carbamoyl]acetamide.
What is the SMILES notation for N-[[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]carbamoyl]acetamide?
The canonical SMILES for N-[[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]carbamoyl]acetamide is CC(=O)NC(=O)NC[C@H](C)C(=O)N1CCN(c2ccc(F)c(Cl)c2)[C@@H](C)C1.
What is the InChIKey of N-[[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]carbamoyl]acetamide?
The InChIKey is BDNDCBAYXYILHZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H24ClFN4O3/c1-11(9-21-18(27)22-13(3)25)17(26)23-6-7-24(12(2)10-23)14-4-5-16(20)15(19)8-14/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H2,21,22,25,27)/t11-,12-/m0/s1.
What are the key properties of N-[[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]carbamoyl]acetamide?
N-[[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]carbamoyl]acetamide has a molecular weight of 398.87 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]carbamoyl]acetamide is sourced from PubChem (CID 154981349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).