N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C25H26F3N3O4 — CID 46836518

IUPACN-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCNCC#Cc1cc(C2CCCC2)c(O)cc1NC(=O)C1CNc2cc(OC(F)(F)F)ccc2O1
InChIInChI=1S/C25H26F3N3O4/c1-29-10-4-7-16-11-18(15-5-2-3-6-15)21(32)13-19(16)31-24(33)23-14-30-20-12-17(35-25(26,27)28)8-9-22(20)34-23/h8-9,11-13,15,23,29-30,32H,2-3,5-6,10,14H2,1H3,(H,31,33)
InChIKeyWETCKPIUHHMXNN-UHFFFAOYSA-N
MW489.49 g/mol
LogP4.33
Rot. Bonds5

About N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 46836518) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID46836518
Molecular FormulaC25H26F3N3O4
Molecular Weight489.49 g/mol
Exact Mass489.19
IUPAC NameN-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCNCC#Cc1cc(C2CCCC2)c(O)cc1NC(=O)C1CNc2cc(OC(F)(F)F)ccc2O1
InChIInChI=1S/C25H26F3N3O4/c1-29-10-4-7-16-11-18(15-5-2-3-6-15)21(32)13-19(16)31-24(33)23-14-30-20-12-17(35-25(26,27)28)8-9-22(20)34-23/h8-9,11-13,15,23,29-30,32H,2-3,5-6,10,14H2,1H3,(H,31,33)
InChIKeyWETCKPIUHHMXNN-UHFFFAOYSA-N
XLogP4.33
TPSA91.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 46836518) is N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is CNCC#Cc1cc(C2CCCC2)c(O)cc1NC(=O)C1CNc2cc(OC(F)(F)F)ccc2O1.
What is the InChIKey of N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is WETCKPIUHHMXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O4/c1-29-10-4-7-16-11-18(15-5-2-3-6-15)21(32)13-19(16)31-24(33)23-14-30-20-12-17(35-25(26,27)28)8-9-22(20)34-23/h8-9,11-13,15,23,29-30,32H,2-3,5-6,10,14H2,1H3,(H,31,33).
What are the key properties of N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 489.49 g/mol, XLogP of 4.33, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclopentyl-5-hydroxy-2-[3-(methylamino)prop-1-ynyl]phenyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46836518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).