N-[1-cyclohexyl-3-imino-2-oxo-4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexyl]-2-(methylamino)propanamide

C28H35F3N4O2 — CID 174581988

IUPACN-[1-cyclohexyl-3-imino-2-oxo-4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexyl]-2-(methylamino)propanamide
SMILES[H]/N=C(\C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C(CC)c1cncc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C28H35F3N4O2/c1-4-21(19-14-20(16-34-15-19)22-12-8-9-13-23(22)28(29,30)31)24(32)26(36)25(18-10-6-5-7-11-18)35-27(37)17(2)33-3/h8-9,12-18,21,25,32-33H,4-7,10-11H2,1-3H3,(H,35,37)/b32-24-
InChIKeyQANFEQXRLWDRIM-TZHWMEPESA-N
MW516.61 g/mol
LogP5.52
Rot. Bonds10

About N-[1-cyclohexyl-3-imino-2-oxo-4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexyl]-2-(methylamino)propanamide

N-[1-cyclohexyl-3-imino-2-oxo-4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexyl]-2-(methylamino)propanamide (PubChem CID 174581988) has the molecular formula C28H35F3N4O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is N-[1-cyclohexyl-3-imino-2-oxo-4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-3-imino-2-oxo-4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexyl]-2-(methylamino)propanamide
PubChem CID174581988
Molecular FormulaC28H35F3N4O2
Molecular Weight516.61 g/mol
Exact Mass516.27
IUPAC NameN-[1-cyclohexyl-3-imino-2-oxo-4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexyl]-2-(methylamino)propanamide
SMILES[H]/N=C(\C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C(CC)c1cncc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C28H35F3N4O2/c1-4-21(19-14-20(16-34-15-19)22-12-8-9-13-23(22)28(29,30)31)24(32)26(36)25(18-10-6-5-7-11-18)35-27(37)17(2)33-3/h8-9,12-18,21,25,32-33H,4-7,10-11H2,1-3H3,(H,35,37)/b32-24-
InChIKeyQANFEQXRLWDRIM-TZHWMEPESA-N
XLogP5.52
TPSA94.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-3-imino-2-oxo-4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexyl]-2-(methylamino)propanamide?
The IUPAC name of N-[1-cyclohexyl-3-imino-2-oxo-4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexyl]-2-(methylamino)propanamide (CID 174581988) is N-[1-cyclohexyl-3-imino-2-oxo-4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-cyclohexyl-3-imino-2-oxo-4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-cyclohexyl-3-imino-2-oxo-4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexyl]-2-(methylamino)propanamide is [H]/N=C(\C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C(CC)c1cncc(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of N-[1-cyclohexyl-3-imino-2-oxo-4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexyl]-2-(methylamino)propanamide?
The InChIKey is QANFEQXRLWDRIM-TZHWMEPESA-N. The full InChI is InChI=1S/C28H35F3N4O2/c1-4-21(19-14-20(16-34-15-19)22-12-8-9-13-23(22)28(29,30)31)24(32)26(36)25(18-10-6-5-7-11-18)35-27(37)17(2)33-3/h8-9,12-18,21,25,32-33H,4-7,10-11H2,1-3H3,(H,35,37)/b32-24-.
What are the key properties of N-[1-cyclohexyl-3-imino-2-oxo-4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexyl]-2-(methylamino)propanamide?
N-[1-cyclohexyl-3-imino-2-oxo-4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexyl]-2-(methylamino)propanamide has a molecular weight of 516.61 g/mol, XLogP of 5.52, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-3-imino-2-oxo-4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexyl]-2-(methylamino)propanamide is sourced from PubChem (CID 174581988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).