3-cyclohexylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C20H28F3N3O2 — CID 6733679

IUPAC3-cyclohexylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCCCC1CCCCC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H28F3N3O2/c21-20(22,23)17-8-9-18(24-15-17)25-10-12-26(13-11-25)19(27)28-14-4-7-16-5-2-1-3-6-16/h8-9,15-16H,1-7,10-14H2
InChIKeyYXCWPPVZUWPOJI-UHFFFAOYSA-N
MW399.46 g/mol
LogP4.72
Rot. Bonds5

About 3-cyclohexylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

3-cyclohexylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 6733679) has the molecular formula C20H28F3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 3-cyclohexylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name3-cyclohexylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID6733679
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC Name3-cyclohexylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCCCC1CCCCC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H28F3N3O2/c21-20(22,23)17-8-9-18(24-15-17)25-10-12-26(13-11-25)19(27)28-14-4-7-16-5-2-1-3-6-16/h8-9,15-16H,1-7,10-14H2
InChIKeyYXCWPPVZUWPOJI-UHFFFAOYSA-N
XLogP4.72
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate
CID 2928555
1-Benzyl-4-(3-(trifluoromethyl)-pyridin-2-yl)piperazine
CID 44237013
3-Phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 2887947
Benzyl 4-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 10268204
1-[4-(4-Fluorophenyl)butyl]-4-pyridin-2-ylpiperazine
CID 44209480
Tert-butyl 4-(1-(pyridin-2-yl)piperidin-4-yl)piperidine-1-carboxylate
CID 54587812
N-[[1-(4-benzylpiperazin-1-yl)cyclopropyl]methyl]-N-[3-(trifluoromethyl)pyridin-2-yl]propanamide
CID 126508904
N-[2-(4-benzylpiperidin-1-yl)ethyl]-N-pyridin-2-ylpropanamide
CID 156782594
1-[3-(4-Fluorophenyl)acryloyl]-4-(2-pyridinyl)piperazine
CID 801080
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16283720
5-Phenyl-3-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,3,4-oxadiazol-2-one
CID 155516153
N-[2-(4-benzylpiperidin-1-yl)ethyl]-N-(3-fluoro-2-pyridinyl)propanamide
CID 162666096

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of 3-cyclohexylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 6733679) is 3-cyclohexylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for 3-cyclohexylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for 3-cyclohexylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is O=C(OCCCC1CCCCC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-cyclohexylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is YXCWPPVZUWPOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O2/c21-20(22,23)17-8-9-18(24-15-17)25-10-12-26(13-11-25)19(27)28-14-4-7-16-5-2-1-3-6-16/h8-9,15-16H,1-7,10-14H2.
What are the key properties of 3-cyclohexylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
3-cyclohexylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 399.46 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylpropyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 6733679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).