(2S)-4-(3-acetamido-5-fluorobenzoyl)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylic acid

C18H23FN4O5 — CID 146484530

IUPAC(2S)-4-(3-acetamido-5-fluorobenzoyl)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylic acid
SMILESCCN(C)C(=O)[C@@H]1CN(C(=O)c2cc(F)cc(NC(C)=O)c2)CCN1C(=O)O
InChIInChI=1S/C18H23FN4O5/c1-4-21(3)17(26)15-10-22(5-6-23(15)18(27)28)16(25)12-7-13(19)9-14(8-12)20-11(2)24/h7-9,15H,4-6,10H2,1-3H3,(H,20,24)(H,27,28)/t15-/m0/s1
InChIKeyYKSMUJMREDHDSM-HNNXBMFYSA-N
MW394.40 g/mol
LogP1.07
Rot. Bonds4

About (2S)-4-(3-acetamido-5-fluorobenzoyl)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylic acid

(2S)-4-(3-acetamido-5-fluorobenzoyl)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylic acid (PubChem CID 146484530) has the molecular formula C18H23FN4O5 and a molecular weight of 394.40 g/mol. Its IUPAC name is (2S)-4-(3-acetamido-5-fluorobenzoyl)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(3-acetamido-5-fluorobenzoyl)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylic acid
PubChem CID146484530
Molecular FormulaC18H23FN4O5
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Name(2S)-4-(3-acetamido-5-fluorobenzoyl)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylic acid
SMILESCCN(C)C(=O)[C@@H]1CN(C(=O)c2cc(F)cc(NC(C)=O)c2)CCN1C(=O)O
InChIInChI=1S/C18H23FN4O5/c1-4-21(3)17(26)15-10-22(5-6-23(15)18(27)28)16(25)12-7-13(19)9-14(8-12)20-11(2)24/h7-9,15H,4-6,10H2,1-3H3,(H,20,24)(H,27,28)/t15-/m0/s1
InChIKeyYKSMUJMREDHDSM-HNNXBMFYSA-N
XLogP1.07
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-acetamido-5-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 30855230
N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-ethylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide;N-[3-[(3S)-4-[3-cyclohexyl-4-[(3S)-pyrrolidin-1-ium-3-yl]oxybenzoyl]-3-methylpiperazine-1-carbonyl]-5-fluorophenyl]acetamide
CID 163901768
N-ethyl-4,8-bis(4-fluorobenzoyl)-N-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820767
N-[3-acetamido-5-(2,6-dimethylmorpholine-4-carbonyl)phenyl]acetamide
CID 18108345
N-[3-acetamido-5-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]phenyl]acetamide
CID 24610391
N-[3-acetamido-5-(4-phenylpiperazine-1-carbonyl)phenyl]acetamide
CID 17489391
3-(diethylamino)-N-(3,5-difluorophenyl)azetidine-1-carboxamide
CID 23140142
3-acetamido-5-fluoro-N-hydroxybenzamide
CID 87663336
N-[3-acetamido-5-(morpholine-4-carbonyl)phenyl]acetamide
CID 18105348
N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)phenyl]acetamide
CID 119485287
1-[3-fluoro-5-(methylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 123366521
(3-fluoro-5-methylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538422

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-acetamido-5-fluorobenzoyl)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-(3-acetamido-5-fluorobenzoyl)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylic acid (CID 146484530) is (2S)-4-(3-acetamido-5-fluorobenzoyl)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-(3-acetamido-5-fluorobenzoyl)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-(3-acetamido-5-fluorobenzoyl)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylic acid is CCN(C)C(=O)[C@@H]1CN(C(=O)c2cc(F)cc(NC(C)=O)c2)CCN1C(=O)O.
What is the InChIKey of (2S)-4-(3-acetamido-5-fluorobenzoyl)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylic acid?
The InChIKey is YKSMUJMREDHDSM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23FN4O5/c1-4-21(3)17(26)15-10-22(5-6-23(15)18(27)28)16(25)12-7-13(19)9-14(8-12)20-11(2)24/h7-9,15H,4-6,10H2,1-3H3,(H,20,24)(H,27,28)/t15-/m0/s1.
What are the key properties of (2S)-4-(3-acetamido-5-fluorobenzoyl)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylic acid?
(2S)-4-(3-acetamido-5-fluorobenzoyl)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylic acid has a molecular weight of 394.40 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-acetamido-5-fluorobenzoyl)-2-[ethyl(methyl)carbamoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146484530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).