[1-(4-chlorophenyl)cyclopropyl]methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C21H21ClF3N3O2 — CID 6733022

IUPAC[1-(4-chlorophenyl)cyclopropyl]methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCC1(c2ccc(Cl)cc2)CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H21ClF3N3O2/c22-17-4-1-15(2-5-17)20(7-8-20)14-30-19(29)28-11-9-27(10-12-28)18-6-3-16(13-26-18)21(23,24)25/h1-6,13H,7-12,14H2
InChIKeyHXXZWRJSMYQDAS-UHFFFAOYSA-N
MW439.87 g/mol
LogP4.74
Rot. Bonds4

About [1-(4-chlorophenyl)cyclopropyl]methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

[1-(4-chlorophenyl)cyclopropyl]methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 6733022) has the molecular formula C21H21ClF3N3O2 and a molecular weight of 439.87 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclopropyl]methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)cyclopropyl]methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID6733022
Molecular FormulaC21H21ClF3N3O2
Molecular Weight439.87 g/mol
Exact Mass439.13
IUPAC Name[1-(4-chlorophenyl)cyclopropyl]methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCC1(c2ccc(Cl)cc2)CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H21ClF3N3O2/c22-17-4-1-15(2-5-17)20(7-8-20)14-30-19(29)28-11-9-27(10-12-28)18-6-3-16(13-26-18)21(23,24)25/h1-6,13H,7-12,14H2
InChIKeyHXXZWRJSMYQDAS-UHFFFAOYSA-N
XLogP4.74
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 1-(4-chlorophenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxylate
CID 44420964
US10730850, Example 1.074
CID 146028315
2-(4-Chlorophenyl)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
CID 4842148
[4-(4-Chlorophenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 91959217
5-Chloropentyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 6733179
2-(2-Chloro-6-fluorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 6733656
3-Cyclohexylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 6733679
2-(2,4-Dichlorophenyl)ethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 6733725
[1-[(2,6-Dichlorophenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 6733925
(4-Tert-butylphenyl)methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 6733931
2-(4-Cyanophenyl)ethyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 6734140
2-[4-[5-Chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 6734311

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)cyclopropyl]methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of [1-(4-chlorophenyl)cyclopropyl]methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 6733022) is [1-(4-chlorophenyl)cyclopropyl]methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for [1-(4-chlorophenyl)cyclopropyl]methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for [1-(4-chlorophenyl)cyclopropyl]methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is O=C(OCC1(c2ccc(Cl)cc2)CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of [1-(4-chlorophenyl)cyclopropyl]methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is HXXZWRJSMYQDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O2/c22-17-4-1-15(2-5-17)20(7-8-20)14-30-19(29)28-11-9-27(10-12-28)18-6-3-16(13-26-18)21(23,24)25/h1-6,13H,7-12,14H2.
What are the key properties of [1-(4-chlorophenyl)cyclopropyl]methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
[1-(4-chlorophenyl)cyclopropyl]methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 439.87 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)cyclopropyl]methyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 6733022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).