(5-fluoro-3-pyridinyl) 4-[(2-methyl-4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate

C21H26FN3O3 — CID 135320882

IUPAC(5-fluoro-3-pyridinyl) 4-[(2-methyl-4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate
SMILESCc1cc(OC(C)C)ccc1CN1CCN(C(=O)Oc2cncc(F)c2)CC1
InChIInChI=1S/C21H26FN3O3/c1-15(2)27-19-5-4-17(16(3)10-19)14-24-6-8-25(9-7-24)21(26)28-20-11-18(22)12-23-13-20/h4-5,10-13,15H,6-9,14H2,1-3H3
InChIKeyGZJGPCYSECIJDV-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.63
Rot. Bonds5

About (5-fluoro-3-pyridinyl) 4-[(2-methyl-4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate

(5-fluoro-3-pyridinyl) 4-[(2-methyl-4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate (PubChem CID 135320882) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is (5-fluoro-3-pyridinyl) 4-[(2-methyl-4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(5-fluoro-3-pyridinyl) 4-[(2-methyl-4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate
PubChem CID135320882
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name(5-fluoro-3-pyridinyl) 4-[(2-methyl-4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate
SMILESCc1cc(OC(C)C)ccc1CN1CCN(C(=O)Oc2cncc(F)c2)CC1
InChIInChI=1S/C21H26FN3O3/c1-15(2)27-19-5-4-17(16(3)10-19)14-24-6-8-25(9-7-24)21(26)28-20-11-18(22)12-23-13-20/h4-5,10-13,15H,6-9,14H2,1-3H3
InChIKeyGZJGPCYSECIJDV-UHFFFAOYSA-N
XLogP3.63
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-fluoro-3-pyridinyl) 4-[(2-methyl-4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

Pyridin-3-yl 4-butoxybenzylcarbamate
CID 20872734
2,6-Dimethyl-morpholine-4-carboxylic acid 4-(5-trifluoromethylpyridin-2-yloxy)-phenyl ester
CID 23635513
2-(2,3-Dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 162656095
(4-Methoxy-2-methylphenyl)-[4-(2-pyridin-3-yloxyethyl)piperazin-1-yl]methanone
CID 71724960
2-[[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
CID 122182084
(2S)-4-[(4-methoxyphenyl)methyl]-2-(pyridin-3-yloxymethyl)morpholine
CID 127027237
2-(2,3-Dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 162650087
2-[(3-Fluoro-2-pyridinyl)methoxy]-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 162656165
6-[4-[3-(Difluoromethoxy)pyridin-2-yl]oxy-2-methylphenyl]-1,5-dimethylpyrazin-2-one
CID 112500029
1,5-Dimethyl-6-[2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]oxyphenyl]pyrimidin-2-one
CID 112500031
US10030020, Example 174
CID 132114703
US11129827, Example 1
CID 135320773

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-3-pyridinyl) 4-[(2-methyl-4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of (5-fluoro-3-pyridinyl) 4-[(2-methyl-4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate (CID 135320882) is (5-fluoro-3-pyridinyl) 4-[(2-methyl-4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for (5-fluoro-3-pyridinyl) 4-[(2-methyl-4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for (5-fluoro-3-pyridinyl) 4-[(2-methyl-4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate is Cc1cc(OC(C)C)ccc1CN1CCN(C(=O)Oc2cncc(F)c2)CC1.
What is the InChIKey of (5-fluoro-3-pyridinyl) 4-[(2-methyl-4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is GZJGPCYSECIJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-15(2)27-19-5-4-17(16(3)10-19)14-24-6-8-25(9-7-24)21(26)28-20-11-18(22)12-23-13-20/h4-5,10-13,15H,6-9,14H2,1-3H3.
What are the key properties of (5-fluoro-3-pyridinyl) 4-[(2-methyl-4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate?
(5-fluoro-3-pyridinyl) 4-[(2-methyl-4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-3-pyridinyl) 4-[(2-methyl-4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 135320882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).