N-[3-chloro-4-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C22H26ClF3N2O4S — CID 44526588

IUPACN-[3-chloro-4-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1CCC(Oc2ccc(NC(=O)c3cccs3)cc2Cl)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25ClN2O2S.C2HF3O2/c1-14(2)7-9-23-10-8-16(13-23)25-18-6-5-15(12-17(18)21)22-20(24)19-4-3-11-26-19;3-2(4,5)1(6)7/h3-6,11-12,14,16H,7-10,13H2,1-2H3,(H,22,24);(H,6,7)
InChIKeyAJRNAENSFKYQEA-UHFFFAOYSA-N
MW506.97 g/mol
LogP5.79
Rot. Bonds7

About N-[3-chloro-4-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[3-chloro-4-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526588) has the molecular formula C22H26ClF3N2O4S and a molecular weight of 506.97 g/mol. Its IUPAC name is N-[3-chloro-4-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-chloro-4-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526588
Molecular FormulaC22H26ClF3N2O4S
Molecular Weight506.97 g/mol
Exact Mass506.13
IUPAC NameN-[3-chloro-4-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1CCC(Oc2ccc(NC(=O)c3cccs3)cc2Cl)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25ClN2O2S.C2HF3O2/c1-14(2)7-9-23-10-8-16(13-23)25-18-6-5-15(12-17(18)21)22-20(24)19-4-3-11-26-19;3-2(4,5)1(6)7/h3-6,11-12,14,16H,7-10,13H2,1-2H3,(H,22,24);(H,6,7)
InChIKeyAJRNAENSFKYQEA-UHFFFAOYSA-N
XLogP5.79
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.97
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-chloro-4-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44526588) is N-[3-chloro-4-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-chloro-4-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-chloro-4-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CCN1CCC(Oc2ccc(NC(=O)c3cccs3)cc2Cl)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-chloro-4-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AJRNAENSFKYQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2S.C2HF3O2/c1-14(2)7-9-23-10-8-16(13-23)25-18-6-5-15(12-17(18)21)22-20(24)19-4-3-11-26-19;3-2(4,5)1(6)7/h3-6,11-12,14,16H,7-10,13H2,1-2H3,(H,22,24);(H,6,7).
What are the key properties of N-[3-chloro-4-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[3-chloro-4-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 506.97 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[1-(3-methylbutyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).