N-[4-(3,3-difluoropyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide

C21H16F5N3O3S — CID 172559964

IUPACN-[4-(3,3-difluoropyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
SMILESCc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(C(=O)N2CCC(F)(F)C2)cs1
InChIInChI=1S/C21H16F5N3O3S/c1-11-14(8-16(32-11)12-3-2-4-13(7-12)21(24,25)26)17(30)28-19-27-15(9-33-19)18(31)29-6-5-20(22,23)10-29/h2-4,7-9H,5-6,10H2,1H3,(H,27,28,30)
InChIKeyDOLLDQMGHZFESL-UHFFFAOYSA-N
MW485.43 g/mol
LogP5.46
Rot. Bonds4

About N-[4-(3,3-difluoropyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide

N-[4-(3,3-difluoropyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide (PubChem CID 172559964) has the molecular formula C21H16F5N3O3S and a molecular weight of 485.43 g/mol. Its IUPAC name is N-[4-(3,3-difluoropyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3,3-difluoropyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
PubChem CID172559964
Molecular FormulaC21H16F5N3O3S
Molecular Weight485.43 g/mol
Exact Mass485.08
IUPAC NameN-[4-(3,3-difluoropyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
SMILESCc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(C(=O)N2CCC(F)(F)C2)cs1
InChIInChI=1S/C21H16F5N3O3S/c1-11-14(8-16(32-11)12-3-2-4-13(7-12)21(24,25)26)17(30)28-19-27-15(9-33-19)18(31)29-6-5-20(22,23)10-29/h2-4,7-9H,5-6,10H2,1H3,(H,27,28,30)
InChIKeyDOLLDQMGHZFESL-UHFFFAOYSA-N
XLogP5.46
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.43
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,3-difluoropyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
The IUPAC name of N-[4-(3,3-difluoropyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide (CID 172559964) is N-[4-(3,3-difluoropyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide.
What is the SMILES notation for N-[4-(3,3-difluoropyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
The canonical SMILES for N-[4-(3,3-difluoropyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide is Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(C(=O)N2CCC(F)(F)C2)cs1.
What is the InChIKey of N-[4-(3,3-difluoropyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
The InChIKey is DOLLDQMGHZFESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N3O3S/c1-11-14(8-16(32-11)12-3-2-4-13(7-12)21(24,25)26)17(30)28-19-27-15(9-33-19)18(31)29-6-5-20(22,23)10-29/h2-4,7-9H,5-6,10H2,1H3,(H,27,28,30).
What are the key properties of N-[4-(3,3-difluoropyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
N-[4-(3,3-difluoropyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide has a molecular weight of 485.43 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,3-difluoropyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide is sourced from PubChem (CID 172559964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).