2-methylpropyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate

C24H36F3N5O2 — CID 67833929

IUPAC2-methylpropyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate
SMILESCC(C)COC(=O)CN1CCC(N2CCN(c3ccc(/C(N)=N/CC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C24H36F3N5O2/c1-18(2)16-34-22(33)15-30-9-7-21(8-10-30)32-13-11-31(12-14-32)20-5-3-19(4-6-20)23(28)29-17-24(25,26)27/h3-6,18,21H,7-17H2,1-2H3,(H2,28,29)
InChIKeyWLAHDAAJKLTFCG-UHFFFAOYSA-N
MW483.58 g/mol
LogP2.74
Rot. Bonds8

About 2-methylpropyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate

2-methylpropyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate (PubChem CID 67833929) has the molecular formula C24H36F3N5O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-methylpropyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate
PubChem CID67833929
Molecular FormulaC24H36F3N5O2
Molecular Weight483.58 g/mol
Exact Mass483.28
IUPAC Name2-methylpropyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate
SMILESCC(C)COC(=O)CN1CCC(N2CCN(c3ccc(/C(N)=N/CC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C24H36F3N5O2/c1-18(2)16-34-22(33)15-30-9-7-21(8-10-30)32-13-11-31(12-14-32)20-5-3-19(4-6-20)23(28)29-17-24(25,26)27/h3-6,18,21H,7-17H2,1-2H3,(H2,28,29)
InChIKeyWLAHDAAJKLTFCG-UHFFFAOYSA-N
XLogP2.74
TPSA74.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 52.74
H-Bond Donors ≤ 51
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

Gantofiban
CID 9824864
GR 144053
CID 173614
2-[4-[1-(4-Carbamimidoylphenyl)piperidin-4-yl]piperazin-1-yl]acetic acid
CID 10246983
GR 144053 trihydrochloride
CID 16759148
ethyl 2-[4-[[3-[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 44317738
4-(4-(4-(Aminoiminomethyl)phenyl)-1-piperazinyl)-1-piperidineacetic acid hydrochloride
CID 173613
2-[4-[4-(4-Carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetic acid
CID 10383845
tert-butyl 2-[4-[[3-[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 22435037
ethyl 2-[4-[[(5R)-3-[4-[(E)-N'-ethoxycarbonylcarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 44317813
ethyl 2-[4-[[(5R)-3-[4-[N'-(2-methylpropanoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 44318027
methyl 2-[4-[[(5R)-3-[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 44318063
(4-{2-[4-(3-Trifluoromethylphenyl)piperazin-1-yl]ethyl}piperidin-1-yl)acetic acid ethyl ester
CID 24781220

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate (CID 67833929) is 2-methylpropyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate is CC(C)COC(=O)CN1CCC(N2CCN(c3ccc(/C(N)=N/CC(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of 2-methylpropyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate?
The InChIKey is WLAHDAAJKLTFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F3N5O2/c1-18(2)16-34-22(33)15-30-9-7-21(8-10-30)32-13-11-31(12-14-32)20-5-3-19(4-6-20)23(28)29-17-24(25,26)27/h3-6,18,21H,7-17H2,1-2H3,(H2,28,29).
What are the key properties of 2-methylpropyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate?
2-methylpropyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate has a molecular weight of 483.58 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[4-[4-[4-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 67833929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).