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

C45H54F3N7O4 — CID 66586814

IUPACtert-butyl 4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]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)c1
InChIInChI=1S/C45H54F3N7O4/c1-44(2,3)59-43(58)55-24-22-53(23-25-55)21-20-52(4)31-33-11-8-12-34(26-33)42(57)51-39-15-14-37(54-18-6-5-7-19-54)29-38(39)40-28-35(16-17-49-40)41(56)50-30-32-10-9-13-36(27-32)45(46,47)48/h8-17,26-29H,5-7,18-25,30-31H2,1-4H3,(H,50,56)(H,51,57)
InChIKeyCFHKFODKIRWUAC-UHFFFAOYSA-N
MW813.97 g/mol
LogP7.92
Rot. Bonds12

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

tert-butyl 4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 66586814) has the molecular formula C45H54F3N7O4 and a molecular weight of 813.97 g/mol. Its IUPAC name is tert-butyl 4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxylate
PubChem CID66586814
Molecular FormulaC45H54F3N7O4
Molecular Weight813.97 g/mol
Exact Mass813.42
IUPAC Nametert-butyl 4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]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)c1
InChIInChI=1S/C45H54F3N7O4/c1-44(2,3)59-43(58)55-24-22-53(23-25-55)21-20-52(4)31-33-11-8-12-34(26-33)42(57)51-39-15-14-37(54-18-6-5-7-19-54)29-38(39)40-28-35(16-17-49-40)41(56)50-30-32-10-9-13-36(27-32)45(46,47)48/h8-17,26-29H,5-7,18-25,30-31H2,1-4H3,(H,50,56)(H,51,57)
InChIKeyCFHKFODKIRWUAC-UHFFFAOYSA-N
XLogP7.92
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.97
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]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-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxylate (CID 66586814) is tert-butyl 4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]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)c1.
What is the InChIKey of tert-butyl 4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is CFHKFODKIRWUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54F3N7O4/c1-44(2,3)59-43(58)55-24-22-53(23-25-55)21-20-52(4)31-33-11-8-12-34(26-33)42(57)51-39-15-14-37(54-18-6-5-7-19-54)29-38(39)40-28-35(16-17-49-40)41(56)50-30-32-10-9-13-36(27-32)45(46,47)48/h8-17,26-29H,5-7,18-25,30-31H2,1-4H3,(H,50,56)(H,51,57).
What are the key properties of tert-butyl 4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 813.97 g/mol, XLogP of 7.92, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 66586814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).