tert-butyl 4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxylate

C44H53F3N8O4 — CID 66586745

IUPACtert-butyl 4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxylate
SMILESCN(CCN1CCN(C(=O)OC(C)(C)C)CC1)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)n1
InChIInChI=1S/C44H53F3N8O4/c1-43(2,3)59-42(58)55-24-22-53(23-25-55)21-20-52(4)30-34-12-9-13-38(50-34)41(57)51-37-15-14-35(54-18-6-5-7-19-54)28-36(37)39-27-32(16-17-48-39)40(56)49-29-31-10-8-11-33(26-31)44(45,46)47/h8-17,26-28H,5-7,18-25,29-30H2,1-4H3,(H,49,56)(H,51,57)
InChIKeyKHHSKOXMCBMTBG-UHFFFAOYSA-N
MW814.95 g/mol
LogP7.32
Rot. Bonds12

About tert-butyl 4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 66586745) has the molecular formula C44H53F3N8O4 and a molecular weight of 814.95 g/mol. Its IUPAC name is tert-butyl 4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxylate
PubChem CID66586745
Molecular FormulaC44H53F3N8O4
Molecular Weight814.95 g/mol
Exact Mass814.41
IUPAC Nametert-butyl 4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxylate
SMILESCN(CCN1CCN(C(=O)OC(C)(C)C)CC1)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)n1
InChIInChI=1S/C44H53F3N8O4/c1-43(2,3)59-42(58)55-24-22-53(23-25-55)21-20-52(4)30-34-12-9-13-38(50-34)41(57)51-37-15-14-35(54-18-6-5-7-19-54)28-36(37)39-27-32(16-17-48-39)40(56)49-29-31-10-8-11-33(26-31)44(45,46)47/h8-17,26-28H,5-7,18-25,29-30H2,1-4H3,(H,49,56)(H,51,57)
InChIKeyKHHSKOXMCBMTBG-UHFFFAOYSA-N
XLogP7.32
TPSA123.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.95
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxylate (CID 66586745) is tert-butyl 4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxylate is CN(CCN1CCN(C(=O)OC(C)(C)C)CC1)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)n1.
What is the InChIKey of tert-butyl 4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is KHHSKOXMCBMTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53F3N8O4/c1-43(2,3)59-42(58)55-24-22-53(23-25-55)21-20-52(4)30-34-12-9-13-38(50-34)41(57)51-37-15-14-35(54-18-6-5-7-19-54)28-36(37)39-27-32(16-17-48-39)40(56)49-29-31-10-8-11-33(26-31)44(45,46)47/h8-17,26-28H,5-7,18-25,29-30H2,1-4H3,(H,49,56)(H,51,57).
What are the key properties of tert-butyl 4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 814.95 g/mol, XLogP of 7.32, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[methyl-[[6-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]-2-pyridinyl]methyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 66586745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).