tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate

C30H42FN5O3 — CID 24791814

IUPACtert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(C4CCCCC4)CC3)cnn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C30H42FN5O3/c1-30(2,3)39-29(38)35-15-13-22(14-16-35)27-26(21-32-36(27)25-11-9-23(31)10-12-25)28(37)34-19-17-33(18-20-34)24-7-5-4-6-8-24/h9-12,21-22,24H,4-8,13-20H2,1-3H3
InChIKeyYGPSNTUOKRHXGA-UHFFFAOYSA-N
MW539.70 g/mol
LogP5.22
Rot. Bonds4

About tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 24791814) has the molecular formula C30H42FN5O3 and a molecular weight of 539.70 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID24791814
Molecular FormulaC30H42FN5O3
Molecular Weight539.70 g/mol
Exact Mass539.33
IUPAC Nametert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(C4CCCCC4)CC3)cnn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C30H42FN5O3/c1-30(2,3)39-29(38)35-15-13-22(14-16-35)27-26(21-32-36(27)25-11-9-23(31)10-12-25)28(37)34-19-17-33(18-20-34)24-7-5-4-6-8-24/h9-12,21-22,24H,4-8,13-20H2,1-3H3
InChIKeyYGPSNTUOKRHXGA-UHFFFAOYSA-N
XLogP5.22
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 24791814) is tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(C4CCCCC4)CC3)cnn2-c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is YGPSNTUOKRHXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN5O3/c1-30(2,3)39-29(38)35-15-13-22(14-16-35)27-26(21-32-36(27)25-11-9-23(31)10-12-25)28(37)34-19-17-33(18-20-34)24-7-5-4-6-8-24/h9-12,21-22,24H,4-8,13-20H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 539.70 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 24791814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).