N-[2-[3-chloro-5-(4-fluorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-4-ethyl-3-(trifluoromethyl)pyridine-2-carboxamide

C22H16ClF6N3O — CID 123613302

IUPACN-[2-[3-chloro-5-(4-fluorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-4-ethyl-3-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCc1ccnc(C(=O)NCC(F)(F)c2ncc(-c3ccc(F)cc3)cc2Cl)c1C(F)(F)F
InChIInChI=1S/C22H16ClF6N3O/c1-2-12-7-8-30-18(17(12)22(27,28)29)20(33)32-11-21(25,26)19-16(23)9-14(10-31-19)13-3-5-15(24)6-4-13/h3-10H,2,11H2,1H3,(H,32,33)
InChIKeyATPIFZQWDRYGMO-UHFFFAOYSA-N
MW487.83 g/mol
LogP6.04
Rot. Bonds6

About N-[2-[3-chloro-5-(4-fluorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-4-ethyl-3-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[3-chloro-5-(4-fluorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-4-ethyl-3-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 123613302) has the molecular formula C22H16ClF6N3O and a molecular weight of 487.83 g/mol. Its IUPAC name is N-[2-[3-chloro-5-(4-fluorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-4-ethyl-3-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-chloro-5-(4-fluorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-4-ethyl-3-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID123613302
Molecular FormulaC22H16ClF6N3O
Molecular Weight487.83 g/mol
Exact Mass487.09
IUPAC NameN-[2-[3-chloro-5-(4-fluorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-4-ethyl-3-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCc1ccnc(C(=O)NCC(F)(F)c2ncc(-c3ccc(F)cc3)cc2Cl)c1C(F)(F)F
InChIInChI=1S/C22H16ClF6N3O/c1-2-12-7-8-30-18(17(12)22(27,28)29)20(33)32-11-21(25,26)19-16(23)9-14(10-31-19)13-3-5-15(24)6-4-13/h3-10H,2,11H2,1H3,(H,32,33)
InChIKeyATPIFZQWDRYGMO-UHFFFAOYSA-N
XLogP6.04
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.83
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-chloro-5-(4-fluorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-4-ethyl-3-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[3-chloro-5-(4-fluorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-4-ethyl-3-(trifluoromethyl)pyridine-2-carboxamide (CID 123613302) is N-[2-[3-chloro-5-(4-fluorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-4-ethyl-3-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[3-chloro-5-(4-fluorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-4-ethyl-3-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[3-chloro-5-(4-fluorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-4-ethyl-3-(trifluoromethyl)pyridine-2-carboxamide is CCc1ccnc(C(=O)NCC(F)(F)c2ncc(-c3ccc(F)cc3)cc2Cl)c1C(F)(F)F.
What is the InChIKey of N-[2-[3-chloro-5-(4-fluorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-4-ethyl-3-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is ATPIFZQWDRYGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF6N3O/c1-2-12-7-8-30-18(17(12)22(27,28)29)20(33)32-11-21(25,26)19-16(23)9-14(10-31-19)13-3-5-15(24)6-4-13/h3-10H,2,11H2,1H3,(H,32,33).
What are the key properties of N-[2-[3-chloro-5-(4-fluorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-4-ethyl-3-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[3-chloro-5-(4-fluorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-4-ethyl-3-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 487.83 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-chloro-5-(4-fluorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-4-ethyl-3-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 123613302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).