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

C25H23ClF4N2O4S — CID 44526147

IUPACN-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)CC2)c(Cl)c1)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22ClFN2O2S.C2HF3O2/c24-20-14-18(26-23(28)22-2-1-13-30-22)7-8-21(20)29-19-9-11-27(12-10-19)15-16-3-5-17(25)6-4-16;3-2(4,5)1(6)7/h1-8,13-14,19H,9-12,15H2,(H,26,28);(H,6,7)
InChIKeyMHBFRXMVVTVZSA-UHFFFAOYSA-N
MW558.98 g/mol
LogP6.47
Rot. Bonds6

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

N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526147) has the molecular formula C25H23ClF4N2O4S and a molecular weight of 558.98 g/mol. Its IUPAC name is N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526147
Molecular FormulaC25H23ClF4N2O4S
Molecular Weight558.98 g/mol
Exact Mass558.10
IUPAC NameN-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)CC2)c(Cl)c1)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22ClFN2O2S.C2HF3O2/c24-20-14-18(26-23(28)22-2-1-13-30-22)7-8-21(20)29-19-9-11-27(12-10-19)15-16-3-5-17(25)6-4-16;3-2(4,5)1(6)7/h1-8,13-14,19H,9-12,15H2,(H,26,28);(H,6,7)
InChIKeyMHBFRXMVVTVZSA-UHFFFAOYSA-N
XLogP6.47
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.98
LogP ≤ 56.47
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-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44526147) is N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)CC2)c(Cl)c1)c1cccs1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MHBFRXMVVTVZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O2S.C2HF3O2/c24-20-14-18(26-23(28)22-2-1-13-30-22)7-8-21(20)29-19-9-11-27(12-10-19)15-16-3-5-17(25)6-4-16;3-2(4,5)1(6)7/h1-8,13-14,19H,9-12,15H2,(H,26,28);(H,6,7).
What are the key properties of N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 558.98 g/mol, XLogP of 6.47, 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-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).