N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(trifluoromethoxy)ethylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide

C21H22F5N3O3 — CID 126572570

IUPACN-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(trifluoromethoxy)ethylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCc1cc(-c2ccc(NC(=O)C3CC(F)(F)C3)c(NCCOC(F)(F)F)c2)cn(C)c1=O
InChIInChI=1S/C21H22F5N3O3/c1-12-7-14(11-29(2)19(12)31)13-3-4-16(28-18(30)15-9-20(22,23)10-15)17(8-13)27-5-6-32-21(24,25)26/h3-4,7-8,11,15,27H,5-6,9-10H2,1-2H3,(H,28,30)
InChIKeyIYQPRGWYNXQFJI-UHFFFAOYSA-N
MW459.42 g/mol
LogP4.29
Rot. Bonds7

About N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(trifluoromethoxy)ethylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide

N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(trifluoromethoxy)ethylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 126572570) has the molecular formula C21H22F5N3O3 and a molecular weight of 459.42 g/mol. Its IUPAC name is N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(trifluoromethoxy)ethylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(trifluoromethoxy)ethylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide
PubChem CID126572570
Molecular FormulaC21H22F5N3O3
Molecular Weight459.42 g/mol
Exact Mass459.16
IUPAC NameN-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(trifluoromethoxy)ethylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCc1cc(-c2ccc(NC(=O)C3CC(F)(F)C3)c(NCCOC(F)(F)F)c2)cn(C)c1=O
InChIInChI=1S/C21H22F5N3O3/c1-12-7-14(11-29(2)19(12)31)13-3-4-16(28-18(30)15-9-20(22,23)10-15)17(8-13)27-5-6-32-21(24,25)26/h3-4,7-8,11,15,27H,5-6,9-10H2,1-2H3,(H,28,30)
InChIKeyIYQPRGWYNXQFJI-UHFFFAOYSA-N
XLogP4.29
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.29
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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Related Compounds

Oicr-9429
CID 91623360
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3-fluoro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(trifluoromethoxy)ethylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide?
The IUPAC name of N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(trifluoromethoxy)ethylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide (CID 126572570) is N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(trifluoromethoxy)ethylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide.
What is the SMILES notation for N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(trifluoromethoxy)ethylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide?
The canonical SMILES for N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(trifluoromethoxy)ethylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide is Cc1cc(-c2ccc(NC(=O)C3CC(F)(F)C3)c(NCCOC(F)(F)F)c2)cn(C)c1=O.
What is the InChIKey of N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(trifluoromethoxy)ethylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is IYQPRGWYNXQFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F5N3O3/c1-12-7-14(11-29(2)19(12)31)13-3-4-16(28-18(30)15-9-20(22,23)10-15)17(8-13)27-5-6-32-21(24,25)26/h3-4,7-8,11,15,27H,5-6,9-10H2,1-2H3,(H,28,30).
What are the key properties of N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(trifluoromethoxy)ethylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide?
N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(trifluoromethoxy)ethylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 459.42 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[2-(trifluoromethoxy)ethylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 126572570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).