N-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide

C21H16ClF4N3O2 — CID 118018153

IUPACN-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide
SMILESCc1nc(CF)ccc1C(=O)Nc1ccc(Cl)c(-c2ccc(OCC(F)(F)F)cn2)c1
InChIInChI=1S/C21H16ClF4N3O2/c1-12-16(5-2-14(9-23)28-12)20(30)29-13-3-6-18(22)17(8-13)19-7-4-15(10-27-19)31-11-21(24,25)26/h2-8,10H,9,11H2,1H3,(H,29,30)
InChIKeyKSJLKRMIAAMKQM-UHFFFAOYSA-N
MW453.82 g/mol
LogP5.77
Rot. Bonds6

About N-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide

N-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide (PubChem CID 118018153) has the molecular formula C21H16ClF4N3O2 and a molecular weight of 453.82 g/mol. Its IUPAC name is N-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide
PubChem CID118018153
Molecular FormulaC21H16ClF4N3O2
Molecular Weight453.82 g/mol
Exact Mass453.09
IUPAC NameN-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide
SMILESCc1nc(CF)ccc1C(=O)Nc1ccc(Cl)c(-c2ccc(OCC(F)(F)F)cn2)c1
InChIInChI=1S/C21H16ClF4N3O2/c1-12-16(5-2-14(9-23)28-12)20(30)29-13-3-6-18(22)17(8-13)19-7-4-15(10-27-19)31-11-21(24,25)26/h2-8,10H,9,11H2,1H3,(H,29,30)
InChIKeyKSJLKRMIAAMKQM-UHFFFAOYSA-N
XLogP5.77
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.82
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide?
The IUPAC name of N-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide (CID 118018153) is N-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide is Cc1nc(CF)ccc1C(=O)Nc1ccc(Cl)c(-c2ccc(OCC(F)(F)F)cn2)c1.
What is the InChIKey of N-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide?
The InChIKey is KSJLKRMIAAMKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N3O2/c1-12-16(5-2-14(9-23)28-12)20(30)29-13-3-6-18(22)17(8-13)19-7-4-15(10-27-19)31-11-21(24,25)26/h2-8,10H,9,11H2,1H3,(H,29,30).
What are the key properties of N-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide?
N-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide has a molecular weight of 453.82 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-6-(fluoromethyl)-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 118018153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).