N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide

C23H22ClFN2O2S — CID 44526146

IUPACN-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide
SMILESO=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)CC2)c(Cl)c1)c1ccsc1
InChIInChI=1S/C23H22ClFN2O2S/c24-21-13-19(26-23(28)17-9-12-30-15-17)5-6-22(21)29-20-7-10-27(11-8-20)14-16-1-3-18(25)4-2-16/h1-6,9,12-13,15,20H,7-8,10-11,14H2,(H,26,28)
InChIKeyNDBZVMDEHABSHS-UHFFFAOYSA-N
MW444.96 g/mol
LogP5.84
Rot. Bonds6

About N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide

N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide (PubChem CID 44526146) has the molecular formula C23H22ClFN2O2S and a molecular weight of 444.96 g/mol. Its IUPAC name is N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide
PubChem CID44526146
Molecular FormulaC23H22ClFN2O2S
Molecular Weight444.96 g/mol
Exact Mass444.11
IUPAC NameN-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide
SMILESO=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)CC2)c(Cl)c1)c1ccsc1
InChIInChI=1S/C23H22ClFN2O2S/c24-21-13-19(26-23(28)17-9-12-30-15-17)5-6-22(21)29-20-7-10-27(11-8-20)14-16-1-3-18(25)4-2-16/h1-6,9,12-13,15,20H,7-8,10-11,14H2,(H,26,28)
InChIKeyNDBZVMDEHABSHS-UHFFFAOYSA-N
XLogP5.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-3-carboxamide?
The IUPAC name of N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide (CID 44526146) is N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide?
The canonical SMILES for N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide is O=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)CC2)c(Cl)c1)c1ccsc1.
What is the InChIKey of N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide?
The InChIKey is NDBZVMDEHABSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O2S/c24-21-13-19(26-23(28)17-9-12-30-15-17)5-6-22(21)29-20-7-10-27(11-8-20)14-16-1-3-18(25)4-2-16/h1-6,9,12-13,15,20H,7-8,10-11,14H2,(H,26,28).
What are the key properties of N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide?
N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide has a molecular weight of 444.96 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 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]piperidin-4-yl]oxyphenyl]thiophene-3-carboxamide is sourced from PubChem (CID 44526146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).