1-[2-(difluoromethoxy)benzoyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)pyrrolidine-2-carboxamide

C22H24F2N2O3S — CID 138992339

IUPAC1-[2-(difluoromethoxy)benzoyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc2c(s1)CCCC2)C1CCCN1C(=O)c1ccccc1OC(F)F
InChIInChI=1S/C22H24F2N2O3S/c23-22(24)29-18-9-3-2-7-16(18)21(28)26-11-5-8-17(26)20(27)25-13-15-12-14-6-1-4-10-19(14)30-15/h2-3,7,9,12,17,22H,1,4-6,8,10-11,13H2,(H,25,27)
InChIKeyPTFNYRDSINDQDF-UHFFFAOYSA-N
MW434.51 g/mol
LogP4.15
Rot. Bonds6

About 1-[2-(difluoromethoxy)benzoyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)pyrrolidine-2-carboxamide

1-[2-(difluoromethoxy)benzoyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 138992339) has the molecular formula C22H24F2N2O3S and a molecular weight of 434.51 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)benzoyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)benzoyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID138992339
Molecular FormulaC22H24F2N2O3S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name1-[2-(difluoromethoxy)benzoyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc2c(s1)CCCC2)C1CCCN1C(=O)c1ccccc1OC(F)F
InChIInChI=1S/C22H24F2N2O3S/c23-22(24)29-18-9-3-2-7-16(18)21(28)26-11-5-8-17(26)20(27)25-13-15-12-14-6-1-4-10-19(14)30-15/h2-3,7,9,12,17,22H,1,4-6,8,10-11,13H2,(H,25,27)
InChIKeyPTFNYRDSINDQDF-UHFFFAOYSA-N
XLogP4.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyclopentylpropyl)-1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carboxamide
CID 78883609
1-[2-(difluoromethoxy)benzoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 86997540
1-[2-(difluoromethoxy)benzoyl]-N-[2-(methylamino)propyl]pyrrolidine-2-carboxamide
CID 120830326
1-[2-(difluoromethoxy)benzoyl]-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119432169
1-[2-(difluoromethoxy)benzoyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 112845554
1-[2-(difluoromethoxy)benzoyl]-N-[2-(1H-indol-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 138999726
N-[(2S)-1-aminopropan-2-yl]-1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carboxamide
CID 120507145
N-(4-aminocyclohexyl)-1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119477060
1-[2-(difluoromethoxy)benzoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 112830739
[1-[2-(difluoromethoxy)benzoyl]pyrrolidin-2-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 138995269
1-[2-(difluoromethoxy)benzoyl]-N-(2-methylpiperidin-3-yl)pyrrolidine-2-carboxamide
CID 120575970
(2R)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 94076044

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)benzoyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(difluoromethoxy)benzoyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)pyrrolidine-2-carboxamide (CID 138992339) is 1-[2-(difluoromethoxy)benzoyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(difluoromethoxy)benzoyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(difluoromethoxy)benzoyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)pyrrolidine-2-carboxamide is O=C(NCc1cc2c(s1)CCCC2)C1CCCN1C(=O)c1ccccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)benzoyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is PTFNYRDSINDQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O3S/c23-22(24)29-18-9-3-2-7-16(18)21(28)26-11-5-8-17(26)20(27)25-13-15-12-14-6-1-4-10-19(14)30-15/h2-3,7,9,12,17,22H,1,4-6,8,10-11,13H2,(H,25,27).
What are the key properties of 1-[2-(difluoromethoxy)benzoyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
1-[2-(difluoromethoxy)benzoyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 434.51 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)benzoyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 138992339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).