3-[(7-propan-2-yloxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide

C25H22F3N3O3S — CID 11518969

IUPAC3-[(7-propan-2-yloxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
SMILESCC(C)Oc1ccc2c(CNc3ccsc3C(=O)Nc3ccc(OC(F)(F)F)cc3)ccnc2c1
InChIInChI=1S/C25H22F3N3O3S/c1-15(2)33-19-7-8-20-16(9-11-29-22(20)13-19)14-30-21-10-12-35-23(21)24(32)31-17-3-5-18(6-4-17)34-25(26,27)28/h3-13,15,30H,14H2,1-2H3,(H,31,32)
InChIKeyWOJVFIOKLPLJAJ-UHFFFAOYSA-N
MW501.53 g/mol
LogP6.85
Rot. Bonds8

About 3-[(7-propan-2-yloxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide

3-[(7-propan-2-yloxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide (PubChem CID 11518969) has the molecular formula C25H22F3N3O3S and a molecular weight of 501.53 g/mol. Its IUPAC name is 3-[(7-propan-2-yloxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(7-propan-2-yloxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
PubChem CID11518969
Molecular FormulaC25H22F3N3O3S
Molecular Weight501.53 g/mol
Exact Mass501.13
IUPAC Name3-[(7-propan-2-yloxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
SMILESCC(C)Oc1ccc2c(CNc3ccsc3C(=O)Nc3ccc(OC(F)(F)F)cc3)ccnc2c1
InChIInChI=1S/C25H22F3N3O3S/c1-15(2)33-19-7-8-20-16(9-11-29-22(20)13-19)14-30-21-10-12-35-23(21)24(32)31-17-3-5-18(6-4-17)34-25(26,27)28/h3-13,15,30H,14H2,1-2H3,(H,31,32)
InChIKeyWOJVFIOKLPLJAJ-UHFFFAOYSA-N
XLogP6.85
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-propan-2-yloxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
The IUPAC name of 3-[(7-propan-2-yloxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide (CID 11518969) is 3-[(7-propan-2-yloxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[(7-propan-2-yloxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-[(7-propan-2-yloxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide is CC(C)Oc1ccc2c(CNc3ccsc3C(=O)Nc3ccc(OC(F)(F)F)cc3)ccnc2c1.
What is the InChIKey of 3-[(7-propan-2-yloxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
The InChIKey is WOJVFIOKLPLJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3S/c1-15(2)33-19-7-8-20-16(9-11-29-22(20)13-19)14-30-21-10-12-35-23(21)24(32)31-17-3-5-18(6-4-17)34-25(26,27)28/h3-13,15,30H,14H2,1-2H3,(H,31,32).
What are the key properties of 3-[(7-propan-2-yloxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide?
3-[(7-propan-2-yloxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide has a molecular weight of 501.53 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-propan-2-yloxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 11518969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).