2-methyl-N-pentyl-2-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]propanamide

C27H34F3N5O2 — CID 11999213

IUPAC2-methyl-N-pentyl-2-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]propanamide
SMILESCCCCCNC(=O)C(C)(C)/N=C(\c1ccccn1)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C27H34F3N5O2/c1-4-5-9-15-32-25(37)26(2,3)33-23(22-13-8-10-14-31-22)34-16-18-35(19-17-34)24(36)20-11-6-7-12-21(20)27(28,29)30/h6-8,10-14H,4-5,9,15-19H2,1-3H3,(H,32,37)/b33-23+
InChIKeyBOXLYSSTASSAKV-GZZLJNBRSA-N
MW517.60 g/mol
LogP4.39
Rot. Bonds8

About 2-methyl-N-pentyl-2-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]propanamide

2-methyl-N-pentyl-2-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]propanamide (PubChem CID 11999213) has the molecular formula C27H34F3N5O2 and a molecular weight of 517.60 g/mol. Its IUPAC name is 2-methyl-N-pentyl-2-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]propanamide.

Molecular Properties

Compound Name2-methyl-N-pentyl-2-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]propanamide
PubChem CID11999213
Molecular FormulaC27H34F3N5O2
Molecular Weight517.60 g/mol
Exact Mass517.27
IUPAC Name2-methyl-N-pentyl-2-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]propanamide
SMILESCCCCCNC(=O)C(C)(C)/N=C(\c1ccccn1)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C27H34F3N5O2/c1-4-5-9-15-32-25(37)26(2,3)33-23(22-13-8-10-14-31-22)34-16-18-35(19-17-34)24(36)20-11-6-7-12-21(20)27(28,29)30/h6-8,10-14H,4-5,9,15-19H2,1-3H3,(H,32,37)/b33-23+
InChIKeyBOXLYSSTASSAKV-GZZLJNBRSA-N
XLogP4.39
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-pentyl-2-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]propanamide?
The IUPAC name of 2-methyl-N-pentyl-2-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]propanamide (CID 11999213) is 2-methyl-N-pentyl-2-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]propanamide.
What is the SMILES notation for 2-methyl-N-pentyl-2-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]propanamide?
The canonical SMILES for 2-methyl-N-pentyl-2-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]propanamide is CCCCCNC(=O)C(C)(C)/N=C(\c1ccccn1)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2-methyl-N-pentyl-2-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]propanamide?
The InChIKey is BOXLYSSTASSAKV-GZZLJNBRSA-N. The full InChI is InChI=1S/C27H34F3N5O2/c1-4-5-9-15-32-25(37)26(2,3)33-23(22-13-8-10-14-31-22)34-16-18-35(19-17-34)24(36)20-11-6-7-12-21(20)27(28,29)30/h6-8,10-14H,4-5,9,15-19H2,1-3H3,(H,32,37)/b33-23+.
What are the key properties of 2-methyl-N-pentyl-2-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]propanamide?
2-methyl-N-pentyl-2-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]propanamide has a molecular weight of 517.60 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-pentyl-2-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]propanamide is sourced from PubChem (CID 11999213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).