N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[(2-oxoimidazolidin-1-yl)methyl]benzamide

C31H33ClF4N4O5 — CID 123288495

About N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[(2-oxoimidazolidin-1-yl)methyl]benzamide

N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[(2-oxoimidazolidin-1-yl)methyl]benzamide (PubChem CID 123288495) has the molecular formula C31H33ClF4N4O5 and a molecular weight of 653.07 g/mol. Its IUPAC name is N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[(2-oxoimidazolidin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[(2-oxoimidazolidin-1-yl)methyl]benzamide
• PubChem CID: 123288495
• Molecular Formula: C31H33ClF4N4O5
• Molecular Weight: 653.07 g/mol
• Exact Mass: 652.21
• IUPAC Name: N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[(2-oxoimidazolidin-1-yl)methyl]benzamide
• SMILES: COc1cc(C(=O)NCC(O)(c2cc(C(C)(C)C)c(OC)c(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1CN1CCNC1=O
• InChI: InChI=1S/C31H33ClF4N4O5/c1-29(2,3)20-14-24(39-25(26(20)45-5)17-8-9-22(33)21(32)12-17)30(43,31(34,35)36)16-38-27(41)18-6-7-19(23(13-18)44-4)15-40-11-10-37-28(40)42/h6-9,12-14,43H,10-11,15-16H2,1-5H3,(H,37,42)(H,38,41)
• InChIKey: HSELJLMRGSRTFQ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.07
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[(2-oxoimidazolidin-1-yl)methyl]benzamide?

The IUPAC name of N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[(2-oxoimidazolidin-1-yl)methyl]benzamide (CID 123288495) is N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[(2-oxoimidazolidin-1-yl)methyl]benzamide.

What is the SMILES notation for N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[(2-oxoimidazolidin-1-yl)methyl]benzamide?

The canonical SMILES for N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[(2-oxoimidazolidin-1-yl)methyl]benzamide is COc1cc(C(=O)NCC(O)(c2cc(C(C)(C)C)c(OC)c(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1CN1CCNC1=O.

What is the InChIKey of N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[(2-oxoimidazolidin-1-yl)methyl]benzamide?

The InChIKey is HSELJLMRGSRTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF4N4O5/c1-29(2,3)20-14-24(39-25(26(20)45-5)17-8-9-22(33)21(32)12-17)30(43,31(34,35)36)16-38-27(41)18-6-7-19(23(13-18)44-4)15-40-11-10-37-28(40)42/h6-9,12-14,43H,10-11,15-16H2,1-5H3,(H,37,42)(H,38,41).

What are the key properties of N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[(2-oxoimidazolidin-1-yl)methyl]benzamide?

N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[(2-oxoimidazolidin-1-yl)methyl]benzamide has a molecular weight of 653.07 g/mol, XLogP of 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxy-4-[(2-oxoimidazolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 123288495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).