N-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

C21H14ClF6N3O2 — CID 58614893

IUPACN-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2ccc(OCC(F)(F)F)cn2)c1
InChIInChI=1S/C21H14ClF6N3O2/c1-11-14(4-7-18(30-11)21(26,27)28)19(32)31-12-2-5-16(22)15(8-12)17-6-3-13(9-29-17)33-10-20(23,24)25/h2-9H,10H2,1H3,(H,31,32)
InChIKeyABSVAUIRJYLIIP-UHFFFAOYSA-N
MW489.80 g/mol
LogP6.32
Rot. Bonds5

About N-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

N-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 58614893) has the molecular formula C21H14ClF6N3O2 and a molecular weight of 489.80 g/mol. Its IUPAC name is N-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID58614893
Molecular FormulaC21H14ClF6N3O2
Molecular Weight489.80 g/mol
Exact Mass489.07
IUPAC NameN-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2ccc(OCC(F)(F)F)cn2)c1
InChIInChI=1S/C21H14ClF6N3O2/c1-11-14(4-7-18(30-11)21(26,27)28)19(32)31-12-2-5-16(22)15(8-12)17-6-3-13(9-29-17)33-10-20(23,24)25/h2-9H,10H2,1H3,(H,31,32)
InChIKeyABSVAUIRJYLIIP-UHFFFAOYSA-N
XLogP6.32
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.80
LogP ≤ 56.32
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]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 58614893) is N-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1nc(C(F)(F)F)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]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is ABSVAUIRJYLIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF6N3O2/c1-11-14(4-7-18(30-11)21(26,27)28)19(32)31-12-2-5-16(22)15(8-12)17-6-3-13(9-29-17)33-10-20(23,24)25/h2-9H,10H2,1H3,(H,31,32).
What are the key properties of N-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[4-chloro-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 489.80 g/mol, XLogP of 6.32, 5 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]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 58614893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).