N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]phenyl]oxolane-2-carboxamide

C20H20ClF3N4O3 — CID 46593147

IUPACN-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]phenyl]oxolane-2-carboxamide
SMILESO=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C20H20ClF3N4O3/c21-15-10-13(20(22,23)24)11-27-17(15)25-6-7-26-18(29)12-3-1-4-14(9-12)28-19(30)16-5-2-8-31-16/h1,3-4,9-11,16H,2,5-8H2,(H,25,27)(H,26,29)(H,28,30)
InChIKeyRKDJCDIAGSXZGN-UHFFFAOYSA-N
MW456.85 g/mol
LogP3.71
Rot. Bonds7

About N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]phenyl]oxolane-2-carboxamide

N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]phenyl]oxolane-2-carboxamide (PubChem CID 46593147) has the molecular formula C20H20ClF3N4O3 and a molecular weight of 456.85 g/mol. Its IUPAC name is N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]phenyl]oxolane-2-carboxamide
PubChem CID46593147
Molecular FormulaC20H20ClF3N4O3
Molecular Weight456.85 g/mol
Exact Mass456.12
IUPAC NameN-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]phenyl]oxolane-2-carboxamide
SMILESO=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C20H20ClF3N4O3/c21-15-10-13(20(22,23)24)11-27-17(15)25-6-7-26-18(29)12-3-1-4-14(9-12)28-19(30)16-5-2-8-31-16/h1,3-4,9-11,16H,2,5-8H2,(H,25,27)(H,26,29)(H,28,30)
InChIKeyRKDJCDIAGSXZGN-UHFFFAOYSA-N
XLogP3.71
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.85
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 47982074
N-[3-[2-(methylamino)ethylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 119504077
N-[3-(2-hydroxyethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 78845452
N-[3-(2-cyclopentylethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 42884229
N-[3-[2-(4-tert-butylphenyl)ethylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 46442303
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 46592275
(2R)-N-[3-[[(3,5-dichloro-2-pyridinyl)amino]methyl]phenyl]oxolane-2-carboxamide
CID 100663858
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(methylsulfonylmethyl)benzamide
CID 27888872
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2H-benzotriazole-5-carboxamide
CID 32642523
N-[3-(benzylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 2971215
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(propanoylamino)pyridine-4-carboxamide
CID 142503793

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]phenyl]oxolane-2-carboxamide (CID 46593147) is N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]phenyl]oxolane-2-carboxamide is O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1cccc(NC(=O)C2CCCO2)c1.
What is the InChIKey of N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]phenyl]oxolane-2-carboxamide?
The InChIKey is RKDJCDIAGSXZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O3/c21-15-10-13(20(22,23)24)11-27-17(15)25-6-7-26-18(29)12-3-1-4-14(9-12)28-19(30)16-5-2-8-31-16/h1,3-4,9-11,16H,2,5-8H2,(H,25,27)(H,26,29)(H,28,30).
What are the key properties of N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]phenyl]oxolane-2-carboxamide?
N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]phenyl]oxolane-2-carboxamide has a molecular weight of 456.85 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylcarbamoyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 46593147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).