2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-1-oxidopiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide

C28H23Cl2F3N6O2 — CID 87670671

IUPAC2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-1-oxidopiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)nc1C1CC[N+]([O-])(Cc2ccc(-c3ncc(Cl)cn3)cc2)CC1)c1ccnc(Cl)c1
InChIInChI=1S/C28H23Cl2F3N6O2/c29-21-14-35-26(36-15-21)19-3-1-17(2-4-19)16-39(41)11-8-18(9-12-39)25-22(5-6-23(38-25)28(31,32)33)37-27(40)20-7-10-34-24(30)13-20/h1-7,10,13-15,18H,8-9,11-12,16H2,(H,37,40)
InChIKeyRYPDFXRIAADMQF-UHFFFAOYSA-N
MW603.43 g/mol
LogP6.90
Rot. Bonds6

About 2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-1-oxidopiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide

2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-1-oxidopiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 87670671) has the molecular formula C28H23Cl2F3N6O2 and a molecular weight of 603.43 g/mol. Its IUPAC name is 2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-1-oxidopiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-1-oxidopiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide
PubChem CID87670671
Molecular FormulaC28H23Cl2F3N6O2
Molecular Weight603.43 g/mol
Exact Mass602.12
IUPAC Name2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-1-oxidopiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)nc1C1CC[N+]([O-])(Cc2ccc(-c3ncc(Cl)cn3)cc2)CC1)c1ccnc(Cl)c1
InChIInChI=1S/C28H23Cl2F3N6O2/c29-21-14-35-26(36-15-21)19-3-1-17(2-4-19)16-39(41)11-8-18(9-12-39)25-22(5-6-23(38-25)28(31,32)33)37-27(40)20-7-10-34-24(30)13-20/h1-7,10,13-15,18H,8-9,11-12,16H2,(H,37,40)
InChIKeyRYPDFXRIAADMQF-UHFFFAOYSA-N
XLogP6.90
TPSA103.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.43
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-1-oxidopiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-1-oxidopiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide (CID 87670671) is 2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-1-oxidopiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-1-oxidopiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-1-oxidopiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide is O=C(Nc1ccc(C(F)(F)F)nc1C1CC[N+]([O-])(Cc2ccc(-c3ncc(Cl)cn3)cc2)CC1)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-1-oxidopiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is RYPDFXRIAADMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2F3N6O2/c29-21-14-35-26(36-15-21)19-3-1-17(2-4-19)16-39(41)11-8-18(9-12-39)25-22(5-6-23(38-25)28(31,32)33)37-27(40)20-7-10-34-24(30)13-20/h1-7,10,13-15,18H,8-9,11-12,16H2,(H,37,40).
What are the key properties of 2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-1-oxidopiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide?
2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-1-oxidopiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 603.43 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-1-oxidopiperidin-1-ium-4-yl]-6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 87670671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).