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

C25H21ClF3N3O4S — CID 44526554

IUPACN-[3-chloro-4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(CN2CCC(Oc3ccc(NC(=O)c4cccs4)cc3Cl)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20ClN3O2S.C2HF3O2/c24-20-12-18(26-23(28)22-2-1-11-30-22)7-8-21(20)29-19-9-10-27(15-19)14-17-5-3-16(13-25)4-6-17;3-2(4,5)1(6)7/h1-8,11-12,19H,9-10,14-15H2,(H,26,28);(H,6,7)
InChIKeyPVYJRGANAMVGNS-UHFFFAOYSA-N
MW551.97 g/mol
LogP5.81
Rot. Bonds6

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

N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526554) has the molecular formula C25H21ClF3N3O4S and a molecular weight of 551.97 g/mol. Its IUPAC name is N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-chloro-4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526554
Molecular FormulaC25H21ClF3N3O4S
Molecular Weight551.97 g/mol
Exact Mass551.09
IUPAC NameN-[3-chloro-4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(CN2CCC(Oc3ccc(NC(=O)c4cccs4)cc3Cl)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20ClN3O2S.C2HF3O2/c24-20-12-18(26-23(28)22-2-1-11-30-22)7-8-21(20)29-19-9-10-27(15-19)14-17-5-3-16(13-25)4-6-17;3-2(4,5)1(6)7/h1-8,11-12,19H,9-10,14-15H2,(H,26,28);(H,6,7)
InChIKeyPVYJRGANAMVGNS-UHFFFAOYSA-N
XLogP5.81
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.97
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44526554) is N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1ccc(CN2CCC(Oc3ccc(NC(=O)c4cccs4)cc3Cl)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PVYJRGANAMVGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S.C2HF3O2/c24-20-12-18(26-23(28)22-2-1-11-30-22)7-8-21(20)29-19-9-10-27(15-19)14-17-5-3-16(13-25)4-6-17;3-2(4,5)1(6)7/h1-8,11-12,19H,9-10,14-15H2,(H,26,28);(H,6,7).
What are the key properties of N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 551.97 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).