N,N-dimethyl-1-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide

C19H19F3N2O3S — CID 170355106

IUPACN,N-dimethyl-1-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1c(F)c(F)cc(-c2ccc(C(=O)N3CCCC3C(=O)N(C)C)s2)c1F
InChIInChI=1S/C19H19F3N2O3S/c1-23(2)18(25)12-5-4-8-24(12)19(26)14-7-6-13(28-14)10-9-11(20)16(22)17(27-3)15(10)21/h6-7,9,12H,4-5,8H2,1-3H3
InChIKeyQBZNEOUKNMPZAB-UHFFFAOYSA-N
MW412.43 g/mol
LogP3.53
Rot. Bonds4

About N,N-dimethyl-1-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide

N,N-dimethyl-1-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 170355106) has the molecular formula C19H19F3N2O3S and a molecular weight of 412.43 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID170355106
Molecular FormulaC19H19F3N2O3S
Molecular Weight412.43 g/mol
Exact Mass412.11
IUPAC NameN,N-dimethyl-1-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1c(F)c(F)cc(-c2ccc(C(=O)N3CCCC3C(=O)N(C)C)s2)c1F
InChIInChI=1S/C19H19F3N2O3S/c1-23(2)18(25)12-5-4-8-24(12)19(26)14-7-6-13(28-14)10-9-11(20)16(22)17(27-3)15(10)21/h6-7,9,12H,4-5,8H2,1-3H3
InChIKeyQBZNEOUKNMPZAB-UHFFFAOYSA-N
XLogP3.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of N,N-dimethyl-1-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide (CID 170355106) is N,N-dimethyl-1-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N,N-dimethyl-1-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide is COc1c(F)c(F)cc(-c2ccc(C(=O)N3CCCC3C(=O)N(C)C)s2)c1F.
What is the InChIKey of N,N-dimethyl-1-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is QBZNEOUKNMPZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3S/c1-23(2)18(25)12-5-4-8-24(12)19(26)14-7-6-13(28-14)10-9-11(20)16(22)17(27-3)15(10)21/h6-7,9,12H,4-5,8H2,1-3H3.
What are the key properties of N,N-dimethyl-1-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide?
N,N-dimethyl-1-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 412.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170355106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).