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

C26H22ClF5N2O4 — CID 44526181

IUPACN-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)C2)c(Cl)c1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H21ClF2N2O2.C2HF3O2/c25-22-13-20(28-24(30)17-3-7-19(27)8-4-17)9-10-23(22)31-21-11-12-29(15-21)14-16-1-5-18(26)6-2-16;3-2(4,5)1(6)7/h1-10,13,21H,11-12,14-15H2,(H,28,30);(H,6,7)
InChIKeyVMEGXNSCRVRAAJ-UHFFFAOYSA-N
MW556.92 g/mol
LogP6.16
Rot. Bonds6

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

N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 44526181) has the molecular formula C26H22ClF5N2O4 and a molecular weight of 556.92 g/mol. Its IUPAC name is N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
PubChem CID44526181
Molecular FormulaC26H22ClF5N2O4
Molecular Weight556.92 g/mol
Exact Mass556.12
IUPAC NameN-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)C2)c(Cl)c1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H21ClF2N2O2.C2HF3O2/c25-22-13-20(28-24(30)17-3-7-19(27)8-4-17)9-10-23(22)31-21-11-12-29(15-21)14-16-1-5-18(26)6-2-16;3-2(4,5)1(6)7/h1-10,13,21H,11-12,14-15H2,(H,28,30);(H,6,7)
InChIKeyVMEGXNSCRVRAAJ-UHFFFAOYSA-N
XLogP6.16
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.92
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 53250752
N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44526145
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N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44526157
N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid
CID 44526159
N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]furan-3-carboxamide;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid (CID 44526181) is N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)C2)c(Cl)c1)c1ccc(F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is VMEGXNSCRVRAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N2O2.C2HF3O2/c25-22-13-20(28-24(30)17-3-7-19(27)8-4-17)9-10-23(22)31-21-11-12-29(15-21)14-16-1-5-18(26)6-2-16;3-2(4,5)1(6)7/h1-10,13,21H,11-12,14-15H2,(H,28,30);(H,6,7).
What are the key properties of N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid?
N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 556.92 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]-4-fluorobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).