2-[2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

C33H30ClF3N4O2 — CID 66586736

IUPAC2-[2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CCl)c2)c1
InChIInChI=1S/C33H30ClF3N4O2/c34-20-22-6-4-8-24(16-22)32(43)40-29-11-10-27(41-14-2-1-3-15-41)19-28(29)30-18-25(12-13-38-30)31(42)39-21-23-7-5-9-26(17-23)33(35,36)37/h4-13,16-19H,1-3,14-15,20-21H2,(H,39,42)(H,40,43)
InChIKeyMZZORFXSWXBIQD-UHFFFAOYSA-N
MW607.08 g/mol
LogP7.68
Rot. Bonds8

About 2-[2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

2-[2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 66586736) has the molecular formula C33H30ClF3N4O2 and a molecular weight of 607.08 g/mol. Its IUPAC name is 2-[2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
PubChem CID66586736
Molecular FormulaC33H30ClF3N4O2
Molecular Weight607.08 g/mol
Exact Mass606.20
IUPAC Name2-[2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CCl)c2)c1
InChIInChI=1S/C33H30ClF3N4O2/c34-20-22-6-4-8-24(16-22)32(43)40-29-11-10-27(41-14-2-1-3-15-41)19-28(29)30-18-25(12-13-38-30)31(42)39-21-23-7-5-9-26(17-23)33(35,36)37/h4-13,16-19H,1-3,14-15,20-21H2,(H,39,42)(H,40,43)
InChIKeyMZZORFXSWXBIQD-UHFFFAOYSA-N
XLogP7.68
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.08
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 66586736) is 2-[2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CCl)c2)c1.
What is the InChIKey of 2-[2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is MZZORFXSWXBIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF3N4O2/c34-20-22-6-4-8-24(16-22)32(43)40-29-11-10-27(41-14-2-1-3-15-41)19-28(29)30-18-25(12-13-38-30)31(42)39-21-23-7-5-9-26(17-23)33(35,36)37/h4-13,16-19H,1-3,14-15,20-21H2,(H,39,42)(H,40,43).
What are the key properties of 2-[2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
2-[2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 607.08 g/mol, XLogP of 7.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 66586736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).