tert-butyl cyclohexanecarboxylate;N-(4-fluorophenyl)piperazine-1-carboxamide

C22H34FN3O3 — CID 142234485

IUPACtert-butyl cyclohexanecarboxylate;N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESCC(C)(C)OC(=O)C1CCCCC1.O=C(Nc1ccc(F)cc1)N1CCNCC1
InChIInChI=1S/C11H14FN3O.C11H20O2/c12-9-1-3-10(4-2-9)14-11(16)15-7-5-13-6-8-15;1-11(2,3)13-10(12)9-7-5-4-6-8-9/h1-4,13H,5-8H2,(H,14,16);9H,4-8H2,1-3H3
InChIKeyURVSJTYJQWWJPF-UHFFFAOYSA-N
MW407.53 g/mol
LogP4.17
Rot. Bonds2

About tert-butyl cyclohexanecarboxylate;N-(4-fluorophenyl)piperazine-1-carboxamide

tert-butyl cyclohexanecarboxylate;N-(4-fluorophenyl)piperazine-1-carboxamide (PubChem CID 142234485) has the molecular formula C22H34FN3O3 and a molecular weight of 407.53 g/mol. Its IUPAC name is tert-butyl cyclohexanecarboxylate;N-(4-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Nametert-butyl cyclohexanecarboxylate;N-(4-fluorophenyl)piperazine-1-carboxamide
PubChem CID142234485
Molecular FormulaC22H34FN3O3
Molecular Weight407.53 g/mol
Exact Mass407.26
IUPAC Nametert-butyl cyclohexanecarboxylate;N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESCC(C)(C)OC(=O)C1CCCCC1.O=C(Nc1ccc(F)cc1)N1CCNCC1
InChIInChI=1S/C11H14FN3O.C11H20O2/c12-9-1-3-10(4-2-9)14-11(16)15-7-5-13-6-8-15;1-11(2,3)13-10(12)9-7-5-4-6-8-9/h1-4,13H,5-8H2,(H,14,16);9H,4-8H2,1-3H3
InChIKeyURVSJTYJQWWJPF-UHFFFAOYSA-N
XLogP4.17
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(2-methylpropan-2-yl)oxy]phenyl]piperazine-1-carboxamide
CID 95481288
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
N-[4-[(4-fluorophenyl)carbamoyl]phenyl]piperazine-1-carboxamide;hydrochloride
CID 158193978
(3S)-1-N-(4-fluorophenyl)piperidine-1,3-dicarboxamide
CID 7333045
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl 1-(phenylcarbamoyl)piperidine-2-carboxylate
CID 173109940
tert-butyl formate;N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 174768397
N-(4-methoxyphenyl)-1,6-diazacycloundecane-1-carboxamide
CID 144843106
N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 16771863
4-amino-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 16773171
N-(4-fluorophenyl)-4-sulfanylpiperidine-1-carboxamide
CID 123534187
(3S)-3-N-(4-fluorophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9070375

Frequently Asked Questions

What is the IUPAC name of tert-butyl cyclohexanecarboxylate;N-(4-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of tert-butyl cyclohexanecarboxylate;N-(4-fluorophenyl)piperazine-1-carboxamide (CID 142234485) is tert-butyl cyclohexanecarboxylate;N-(4-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for tert-butyl cyclohexanecarboxylate;N-(4-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for tert-butyl cyclohexanecarboxylate;N-(4-fluorophenyl)piperazine-1-carboxamide is CC(C)(C)OC(=O)C1CCCCC1.O=C(Nc1ccc(F)cc1)N1CCNCC1.
What is the InChIKey of tert-butyl cyclohexanecarboxylate;N-(4-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is URVSJTYJQWWJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O.C11H20O2/c12-9-1-3-10(4-2-9)14-11(16)15-7-5-13-6-8-15;1-11(2,3)13-10(12)9-7-5-4-6-8-9/h1-4,13H,5-8H2,(H,14,16);9H,4-8H2,1-3H3.
What are the key properties of tert-butyl cyclohexanecarboxylate;N-(4-fluorophenyl)piperazine-1-carboxamide?
tert-butyl cyclohexanecarboxylate;N-(4-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 407.53 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl cyclohexanecarboxylate;N-(4-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 142234485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).