N-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid

C24H21ClF4N2O4S — CID 44526534

IUPACN-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(OC2CCN(Cc3ccsc3)C2)c(Cl)c1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20ClFN2O2S.C2HF3O2/c23-20-11-18(25-22(27)16-1-3-17(24)4-2-16)5-6-21(20)28-19-7-9-26(13-19)12-15-8-10-29-14-15;3-2(4,5)1(6)7/h1-6,8,10-11,14,19H,7,9,12-13H2,(H,25,27);(H,6,7)
InChIKeyWQAYKCOLPLRKCS-UHFFFAOYSA-N
MW544.95 g/mol
LogP6.08
Rot. Bonds6

About N-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid

N-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 44526534) has the molecular formula C24H21ClF4N2O4S and a molecular weight of 544.95 g/mol. Its IUPAC name is N-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
PubChem CID44526534
Molecular FormulaC24H21ClF4N2O4S
Molecular Weight544.95 g/mol
Exact Mass544.08
IUPAC NameN-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(OC2CCN(Cc3ccsc3)C2)c(Cl)c1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20ClFN2O2S.C2HF3O2/c23-20-11-18(25-22(27)16-1-3-17(24)4-2-16)5-6-21(20)28-19-7-9-26(13-19)12-15-8-10-29-14-15;3-2(4,5)1(6)7/h1-6,8,10-11,14,19H,7,9,12-13H2,(H,25,27);(H,6,7)
InChIKeyWQAYKCOLPLRKCS-UHFFFAOYSA-N
XLogP6.08
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.95
LogP ≤ 56.08
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-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid (CID 44526534) is N-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(OC2CCN(Cc3ccsc3)C2)c(Cl)c1)c1ccc(F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is WQAYKCOLPLRKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O2S.C2HF3O2/c23-20-11-18(25-22(27)16-1-3-17(24)4-2-16)5-6-21(20)28-19-7-9-26(13-19)12-15-8-10-29-14-15;3-2(4,5)1(6)7/h1-6,8,10-11,14,19H,7,9,12-13H2,(H,25,27);(H,6,7).
What are the key properties of N-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
N-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 544.95 g/mol, XLogP of 6.08, 6 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-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).