N-(2-methoxyethyl)-4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxamide

C44H53F3N8O4 — CID 66586991

IUPACN-(2-methoxyethyl)-4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxamide
SMILESCOCCNC(=O)N1CCN(CCN(C)Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)CC1
InChIInChI=1S/C44H53F3N8O4/c1-52(19-20-53-21-23-55(24-22-53)43(58)49-16-25-59-2)31-33-9-6-10-34(26-33)42(57)51-39-13-12-37(54-17-4-3-5-18-54)29-38(39)40-28-35(14-15-48-40)41(56)50-30-32-8-7-11-36(27-32)44(45,46)47/h6-15,26-29H,3-5,16-25,30-31H2,1-2H3,(H,49,58)(H,50,56)(H,51,57)
InChIKeyYYDMZHBXUPMZOI-UHFFFAOYSA-N
MW814.95 g/mol
LogP6.35
Rot. Bonds15

About N-(2-methoxyethyl)-4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxamide

N-(2-methoxyethyl)-4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxamide (PubChem CID 66586991) has the molecular formula C44H53F3N8O4 and a molecular weight of 814.95 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxamide
PubChem CID66586991
Molecular FormulaC44H53F3N8O4
Molecular Weight814.95 g/mol
Exact Mass814.41
IUPAC NameN-(2-methoxyethyl)-4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxamide
SMILESCOCCNC(=O)N1CCN(CCN(C)Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)CC1
InChIInChI=1S/C44H53F3N8O4/c1-52(19-20-53-21-23-55(24-22-53)43(58)49-16-25-59-2)31-33-9-6-10-34(26-33)42(57)51-39-13-12-37(54-17-4-3-5-18-54)29-38(39)40-28-35(14-15-48-40)41(56)50-30-32-8-7-11-36(27-32)44(45,46)47/h6-15,26-29H,3-5,16-25,30-31H2,1-2H3,(H,49,58)(H,50,56)(H,51,57)
InChIKeyYYDMZHBXUPMZOI-UHFFFAOYSA-N
XLogP6.35
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.95
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(2-methoxyethyl)-4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxamide (CID 66586991) is N-(2-methoxyethyl)-4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxamide is COCCNC(=O)N1CCN(CCN(C)Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)CC1.
What is the InChIKey of N-(2-methoxyethyl)-4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxamide?
The InChIKey is YYDMZHBXUPMZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53F3N8O4/c1-52(19-20-53-21-23-55(24-22-53)43(58)49-16-25-59-2)31-33-9-6-10-34(26-33)42(57)51-39-13-12-37(54-17-4-3-5-18-54)29-38(39)40-28-35(14-15-48-40)41(56)50-30-32-8-7-11-36(27-32)44(45,46)47/h6-15,26-29H,3-5,16-25,30-31H2,1-2H3,(H,49,58)(H,50,56)(H,51,57).
What are the key properties of N-(2-methoxyethyl)-4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxamide?
N-(2-methoxyethyl)-4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxamide has a molecular weight of 814.95 g/mol, XLogP of 6.35, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[2-[methyl-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 66586991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).