3-methyl-1-[4-[4-[(2-morpholin-4-ylbenzoyl)amino]piperidin-1-yl]butyl]-2-[(Z)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)indene-1-carboxamide

C36H45F3N4O3 — CID 162576646

IUPAC3-methyl-1-[4-[4-[(2-morpholin-4-ylbenzoyl)amino]piperidin-1-yl]butyl]-2-[(Z)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)indene-1-carboxamide
SMILESC/C=C\C1=C(C)c2ccccc2C1(CCCCN1CCC(NC(=O)c2ccccc2N2CCOCC2)CC1)C(=O)NCC(F)(F)F
InChIInChI=1S/C36H45F3N4O3/c1-3-10-30-26(2)28-11-4-6-13-31(28)35(30,34(45)40-25-36(37,38)39)17-8-9-18-42-19-15-27(16-20-42)41-33(44)29-12-5-7-14-32(29)43-21-23-46-24-22-43/h3-7,10-14,27H,8-9,15-25H2,1-2H3,(H,40,45)(H,41,44)/b10-3-
InChIKeyWNRLHMHJKIHFEZ-KMKOMSMNSA-N
MW638.78 g/mol
LogP5.87
Rot. Bonds11

About 3-methyl-1-[4-[4-[(2-morpholin-4-ylbenzoyl)amino]piperidin-1-yl]butyl]-2-[(Z)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)indene-1-carboxamide

3-methyl-1-[4-[4-[(2-morpholin-4-ylbenzoyl)amino]piperidin-1-yl]butyl]-2-[(Z)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)indene-1-carboxamide (PubChem CID 162576646) has the molecular formula C36H45F3N4O3 and a molecular weight of 638.78 g/mol. Its IUPAC name is 3-methyl-1-[4-[4-[(2-morpholin-4-ylbenzoyl)amino]piperidin-1-yl]butyl]-2-[(Z)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)indene-1-carboxamide.

Molecular Properties

Compound Name3-methyl-1-[4-[4-[(2-morpholin-4-ylbenzoyl)amino]piperidin-1-yl]butyl]-2-[(Z)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)indene-1-carboxamide
PubChem CID162576646
Molecular FormulaC36H45F3N4O3
Molecular Weight638.78 g/mol
Exact Mass638.34
IUPAC Name3-methyl-1-[4-[4-[(2-morpholin-4-ylbenzoyl)amino]piperidin-1-yl]butyl]-2-[(Z)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)indene-1-carboxamide
SMILESC/C=C\C1=C(C)c2ccccc2C1(CCCCN1CCC(NC(=O)c2ccccc2N2CCOCC2)CC1)C(=O)NCC(F)(F)F
InChIInChI=1S/C36H45F3N4O3/c1-3-10-30-26(2)28-11-4-6-13-31(28)35(30,34(45)40-25-36(37,38)39)17-8-9-18-42-19-15-27(16-20-42)41-33(44)29-12-5-7-14-32(29)43-21-23-46-24-22-43/h3-7,10-14,27H,8-9,15-25H2,1-2H3,(H,40,45)(H,41,44)/b10-3-
InChIKeyWNRLHMHJKIHFEZ-KMKOMSMNSA-N
XLogP5.87
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.78
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[4-[(2-morpholin-4-ylbenzoyl)amino]piperidin-1-yl]butyl]-2-[(Z)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)indene-1-carboxamide?
The IUPAC name of 3-methyl-1-[4-[4-[(2-morpholin-4-ylbenzoyl)amino]piperidin-1-yl]butyl]-2-[(Z)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)indene-1-carboxamide (CID 162576646) is 3-methyl-1-[4-[4-[(2-morpholin-4-ylbenzoyl)amino]piperidin-1-yl]butyl]-2-[(Z)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)indene-1-carboxamide.
What is the SMILES notation for 3-methyl-1-[4-[4-[(2-morpholin-4-ylbenzoyl)amino]piperidin-1-yl]butyl]-2-[(Z)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)indene-1-carboxamide?
The canonical SMILES for 3-methyl-1-[4-[4-[(2-morpholin-4-ylbenzoyl)amino]piperidin-1-yl]butyl]-2-[(Z)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)indene-1-carboxamide is C/C=C\C1=C(C)c2ccccc2C1(CCCCN1CCC(NC(=O)c2ccccc2N2CCOCC2)CC1)C(=O)NCC(F)(F)F.
What is the InChIKey of 3-methyl-1-[4-[4-[(2-morpholin-4-ylbenzoyl)amino]piperidin-1-yl]butyl]-2-[(Z)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)indene-1-carboxamide?
The InChIKey is WNRLHMHJKIHFEZ-KMKOMSMNSA-N. The full InChI is InChI=1S/C36H45F3N4O3/c1-3-10-30-26(2)28-11-4-6-13-31(28)35(30,34(45)40-25-36(37,38)39)17-8-9-18-42-19-15-27(16-20-42)41-33(44)29-12-5-7-14-32(29)43-21-23-46-24-22-43/h3-7,10-14,27H,8-9,15-25H2,1-2H3,(H,40,45)(H,41,44)/b10-3-.
What are the key properties of 3-methyl-1-[4-[4-[(2-morpholin-4-ylbenzoyl)amino]piperidin-1-yl]butyl]-2-[(Z)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)indene-1-carboxamide?
3-methyl-1-[4-[4-[(2-morpholin-4-ylbenzoyl)amino]piperidin-1-yl]butyl]-2-[(Z)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)indene-1-carboxamide has a molecular weight of 638.78 g/mol, XLogP of 5.87, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[4-[(2-morpholin-4-ylbenzoyl)amino]piperidin-1-yl]butyl]-2-[(Z)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)indene-1-carboxamide is sourced from PubChem (CID 162576646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).