tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C27H36F2N4O2 — CID 58229770

IUPACtert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(F)F)cc(-c3ccnc(CC4CCCCC4)c3)n2)CC1
InChIInChI=1S/C27H36F2N4O2/c1-27(2,3)35-26(34)33-13-11-32(12-14-33)24-18-21(25(28)29)17-23(31-24)20-9-10-30-22(16-20)15-19-7-5-4-6-8-19/h9-10,16-19,25H,4-8,11-15H2,1-3H3
InChIKeyBEHQNMJVVDCDIV-UHFFFAOYSA-N
MW486.61 g/mol
LogP6.26
Rot. Bonds5

About tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 58229770) has the molecular formula C27H36F2N4O2 and a molecular weight of 486.61 g/mol. Its IUPAC name is tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID58229770
Molecular FormulaC27H36F2N4O2
Molecular Weight486.61 g/mol
Exact Mass486.28
IUPAC Nametert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(F)F)cc(-c3ccnc(CC4CCCCC4)c3)n2)CC1
InChIInChI=1S/C27H36F2N4O2/c1-27(2,3)35-26(34)33-13-11-32(12-14-33)24-18-21(25(28)29)17-23(31-24)20-9-10-30-22(16-20)15-19-7-5-4-6-8-19/h9-10,16-19,25H,4-8,11-15H2,1-3H3
InChIKeyBEHQNMJVVDCDIV-UHFFFAOYSA-N
XLogP6.26
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-(4-methylphenyl)-4-[3-(trifluoromethyl)pyridin-2-yl]tetrahydropyrazine-1(2H)-carboxamide
CID 2741741
Ethyl 4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylate
CID 2928555
1-Pyridin-2-yl-4-[2-(4-pyridin-2-yl-cyclohex-3-enyl)-ethyl]-piperazine
CID 15079633
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 11812296
N-(4-Isopropylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 10023408
4-(3-Methyl-pyridin-2-yl)-piperazine-1-carboxylic acid (4-trifluoromethyl-phenyl)-amide
CID 11428484
Cyclohexyl-(6-piperazin-1-yl-4-trifluoromethyl[2,4'']bipyridinyl-2''-yl)amine
CID 46899904
Cyclohexyl-(4-difluoromethyl-6-piperazin-1-yl[2,4'']bipyridinyl-2''-yl)amine
CID 46899905
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-(4-propan-2-ylphenyl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide
CID 132261418
tert-butyl 4-(3-(1-(quinolin-2-yl)azetidin-3-yl)pyrazin-2-yl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 58546905

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 58229770) is tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(C(F)F)cc(-c3ccnc(CC4CCCCC4)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is BEHQNMJVVDCDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N4O2/c1-27(2,3)35-26(34)33-13-11-32(12-14-33)24-18-21(25(28)29)17-23(31-24)20-9-10-30-22(16-20)15-19-7-5-4-6-8-19/h9-10,16-19,25H,4-8,11-15H2,1-3H3.
What are the key properties of tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 486.61 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58229770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).