[2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate

C21H29FN4O4 — CID 147394998

IUPAC[2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(C(=O)C3CCC(O)CC3)CC2)c1F
InChIInChI=1S/C21H29FN4O4/c22-20-15(13-30-19(28)12-18(23)24)2-1-3-17(20)25-8-10-26(11-9-25)21(29)14-4-6-16(27)7-5-14/h1-3,14,16,27H,4-13H2,(H3,23,24)
InChIKeyDNPSGVFKHFXMGJ-UHFFFAOYSA-N
MW420.49 g/mol
LogP1.39
Rot. Bonds6

About [2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate

[2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 147394998) has the molecular formula C21H29FN4O4 and a molecular weight of 420.49 g/mol. Its IUPAC name is [2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name[2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
PubChem CID147394998
Molecular FormulaC21H29FN4O4
Molecular Weight420.49 g/mol
Exact Mass420.22
IUPAC Name[2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(C(=O)C3CCC(O)CC3)CC2)c1F
InChIInChI=1S/C21H29FN4O4/c22-20-15(13-30-19(28)12-18(23)24)2-1-3-17(20)25-8-10-26(11-9-25)21(29)14-4-6-16(27)7-5-14/h1-3,14,16,27H,4-13H2,(H3,23,24)
InChIKeyDNPSGVFKHFXMGJ-UHFFFAOYSA-N
XLogP1.39
TPSA119.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-fluoro-3-[4-(1-methylpiperidine-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 146708648
[2-fluoro-3-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 162035222
[2-fluoro-3-[4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 159616821
[3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane
CID 162018073
[3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 158282257
[2-fluoro-3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 149395774
[2-fluoro-3-[(3S)-3-methyl-4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 157280624
[2-fluoro-3-(4-propylsulfonylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate
CID 157069337
[2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 157087553
[3-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 161448546
[2-fluoro-3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 159063409
[2-fluoro-3-[4-(3-methoxypropanoyl)-3,3-dimethylpiperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 147325830

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate (CID 147394998) is [2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for [2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(C(=O)C3CCC(O)CC3)CC2)c1F.
What is the InChIKey of [2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is DNPSGVFKHFXMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O4/c22-20-15(13-30-19(28)12-18(23)24)2-1-3-17(20)25-8-10-26(11-9-25)21(29)14-4-6-16(27)7-5-14/h1-3,14,16,27H,4-13H2,(H3,23,24).
What are the key properties of [2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
[2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 420.49 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 147394998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).