N-(butylcarbamoyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide

C20H21ClF3N3O4 — CID 12850187

IUPACN-(butylcarbamoyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide
SMILESCCCCNC(=O)NC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C20H21ClF3N3O4/c1-3-4-9-25-19(29)27-17(28)12(2)30-14-5-7-15(8-6-14)31-18-16(21)10-13(11-26-18)20(22,23)24/h5-8,10-12H,3-4,9H2,1-2H3,(H2,25,27,28,29)
InChIKeyFRVNORCMKHNQNE-UHFFFAOYSA-N
MW459.85 g/mol
LogP4.94
Rot. Bonds8

About N-(butylcarbamoyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide

N-(butylcarbamoyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide (PubChem CID 12850187) has the molecular formula C20H21ClF3N3O4 and a molecular weight of 459.85 g/mol. Its IUPAC name is N-(butylcarbamoyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide.

Molecular Properties

Compound NameN-(butylcarbamoyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide
PubChem CID12850187
Molecular FormulaC20H21ClF3N3O4
Molecular Weight459.85 g/mol
Exact Mass459.12
IUPAC NameN-(butylcarbamoyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide
SMILESCCCCNC(=O)NC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C20H21ClF3N3O4/c1-3-4-9-25-19(29)27-17(28)12(2)30-14-5-7-15(8-6-14)31-18-16(21)10-13(11-26-18)20(22,23)24/h5-8,10-12H,3-4,9H2,1-2H3,(H2,25,27,28,29)
InChIKeyFRVNORCMKHNQNE-UHFFFAOYSA-N
XLogP4.94
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.85
LogP ≤ 54.94
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 N-(butylcarbamoyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide?
The IUPAC name of N-(butylcarbamoyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide (CID 12850187) is N-(butylcarbamoyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide.
What is the SMILES notation for N-(butylcarbamoyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide?
The canonical SMILES for N-(butylcarbamoyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide is CCCCNC(=O)NC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of N-(butylcarbamoyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide?
The InChIKey is FRVNORCMKHNQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O4/c1-3-4-9-25-19(29)27-17(28)12(2)30-14-5-7-15(8-6-14)31-18-16(21)10-13(11-26-18)20(22,23)24/h5-8,10-12H,3-4,9H2,1-2H3,(H2,25,27,28,29).
What are the key properties of N-(butylcarbamoyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide?
N-(butylcarbamoyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide has a molecular weight of 459.85 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butylcarbamoyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide is sourced from PubChem (CID 12850187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).